N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide

C22H30N2O3S — CID 3684695

IUPACN-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)C4CCCC4)nc3C(C)C21
InChIInChI=1S/C22H30N2O3S/c1-11-14-8-9-22(3)10-15-17(12(2)16(22)18(14)27-20(11)26)23-21(28-15)24-19(25)13-6-4-5-7-13/h11-14,16,18H,4-10H2,1-3H3,(H,23,24,25)
InChIKeyZNSKOGGQUHKREZ-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.53
Rot. Bonds2

About N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide

N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide (PubChem CID 3684695) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide.

Molecular Properties

Compound NameN-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide
PubChem CID3684695
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)C4CCCC4)nc3C(C)C21
InChIInChI=1S/C22H30N2O3S/c1-11-14-8-9-22(3)10-15-17(12(2)16(22)18(14)27-20(11)26)23-21(28-15)24-19(25)13-6-4-5-7-13/h11-14,16,18H,4-10H2,1-3H3,(H,23,24,25)
InChIKeyZNSKOGGQUHKREZ-UHFFFAOYSA-N
XLogP4.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide with MolForge

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Related Compounds

N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-4-methylthiadiazole-5-carboxamide
CID 44423252
N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-1-acetylpiperidine-4-carboxamide
CID 11866271
N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 11867048
N-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-6-yl]acetamide
CID 155510875
tert-butyl 4-[[(1R,2R,10R,13R,14R,18R,19R)-19-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,9,9,13,14-pentamethyl-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-6-yl]amino]-4-oxobutanoate
CID 177645862
4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid
CID 11866186
2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
CID 11885101
(3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
CID 11866178
N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2-methoxyacetamide
CID 11866198
1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-prop-2-enylurea
CID 11866218
1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea
CID 11866222
N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2-(dimethylamino)acetamide
CID 11866281

Frequently Asked Questions

What is the IUPAC name of N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide?
The IUPAC name of N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide (CID 3684695) is N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide.
What is the SMILES notation for N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide?
The canonical SMILES for N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide is CC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)C4CCCC4)nc3C(C)C21.
What is the InChIKey of N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide?
The InChIKey is ZNSKOGGQUHKREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-11-14-8-9-22(3)10-15-17(12(2)16(22)18(14)27-20(11)26)23-21(28-15)24-19(25)13-6-4-5-7-13/h11-14,16,18H,4-10H2,1-3H3,(H,23,24,25).
What are the key properties of N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide?
N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide has a molecular weight of 402.56 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopentanecarboxamide is sourced from PubChem (CID 3684695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).