(9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate

C32H50N6O4S2 — CID 144962234

IUPAC(9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate
SMILESCC1C2OCCC(OC(=O)NCCCN(CC3CN(C(C)C)C3)Sc3ccc4nc(NCCN5CCCC5)sc4c3)C1CO2
InChIInChI=1S/C32H50N6O4S2/c1-22(2)37-18-24(19-37)20-38(14-6-10-34-32(39)42-28-9-16-40-30-23(3)26(28)21-41-30)44-25-7-8-27-29(17-25)43-31(35-27)33-11-15-36-12-4-5-13-36/h7-8,17,22-24,26,28,30H,4-6,9-16,18-21H2,1-3H3,(H,33,35)(H,34,39)
InChIKeyIDAXPOQHWWNIDT-UHFFFAOYSA-N
MW646.92 g/mol
LogP4.97
Rot. Bonds14

About (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate

(9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate (PubChem CID 144962234) has the molecular formula C32H50N6O4S2 and a molecular weight of 646.92 g/mol. Its IUPAC name is (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate.

Molecular Properties

Compound Name(9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate
PubChem CID144962234
Molecular FormulaC32H50N6O4S2
Molecular Weight646.92 g/mol
Exact Mass646.33
IUPAC Name(9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate
SMILESCC1C2OCCC(OC(=O)NCCCN(CC3CN(C(C)C)C3)Sc3ccc4nc(NCCN5CCCC5)sc4c3)C1CO2
InChIInChI=1S/C32H50N6O4S2/c1-22(2)37-18-24(19-37)20-38(14-6-10-34-32(39)42-28-9-16-40-30-23(3)26(28)21-41-30)44-25-7-8-27-29(17-25)43-31(35-27)33-11-15-36-12-4-5-13-36/h7-8,17,22-24,26,28,30H,4-6,9-16,18-21H2,1-3H3,(H,33,35)(H,34,39)
InChIKeyIDAXPOQHWWNIDT-UHFFFAOYSA-N
XLogP4.97
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.92
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate
CID 144962240
tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene
CID 142349949
6-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-amine
CID 79142258
3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2,2-dimethyl-6-propanoyloxyhexyl)amino]-3-benzyl-4-hydroxypentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[[1-[4-(methoxycarbonylamino)butyl]cyclopropyl]methyl]amino]-3-benzyl-4-hydroxypentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;methyl (3S)-3-[[[(2R,3R)-3-benzyl-5-(3,5-dioxatricyclo[5.2.1.04,8]decan-10-yloxy)-2-hydroxy-5-oxopentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate
CID 160868317
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 70917317
[2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate
CID 87522506
[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate
CID 154815594
N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575135
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91320741
3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 166776207
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 92866128
N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine
CID 144962250

Frequently Asked Questions

What is the IUPAC name of (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate?
The IUPAC name of (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate (CID 144962234) is (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate.
What is the SMILES notation for (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate?
The canonical SMILES for (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate is CC1C2OCCC(OC(=O)NCCCN(CC3CN(C(C)C)C3)Sc3ccc4nc(NCCN5CCCC5)sc4c3)C1CO2.
What is the InChIKey of (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate?
The InChIKey is IDAXPOQHWWNIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N6O4S2/c1-22(2)37-18-24(19-37)20-38(14-6-10-34-32(39)42-28-9-16-40-30-23(3)26(28)21-41-30)44-25-7-8-27-29(17-25)43-31(35-27)33-11-15-36-12-4-5-13-36/h7-8,17,22-24,26,28,30H,4-6,9-16,18-21H2,1-3H3,(H,33,35)(H,34,39).
What are the key properties of (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate?
(9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate has a molecular weight of 646.92 g/mol, XLogP of 4.97, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[(1-propan-2-ylazetidin-3-yl)methyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfanyl]amino]propyl]carbamate is sourced from PubChem (CID 144962234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).