1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate

C28H28FN5O3S2 — CID 67286434

IUPAC1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate
SMILESCCN(C)c1nc(C(=O)N2[C@H]3CC[C@H](C3)[C@@H]2CNC(=O)Oc2cccc3ncsc23)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C28H28FN5O3S2/c1-3-33(2)27-32-23(24(39-27)16-7-10-18(29)11-8-16)26(35)34-19-12-9-17(13-19)21(34)14-30-28(36)37-22-6-4-5-20-25(22)38-15-31-20/h4-8,10-11,15,17,19,21H,3,9,12-14H2,1-2H3,(H,30,36)/t17-,19+,21+/m1/s1
InChIKeyBMDXUWXSHWDBSE-LMNJBCLMSA-N
MW565.70 g/mol
LogP5.80
Rot. Bonds7

About 1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate

1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate (PubChem CID 67286434) has the molecular formula C28H28FN5O3S2 and a molecular weight of 565.70 g/mol. Its IUPAC name is 1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate.

Molecular Properties

Compound Name1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate
PubChem CID67286434
Molecular FormulaC28H28FN5O3S2
Molecular Weight565.70 g/mol
Exact Mass565.16
IUPAC Name1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate
SMILESCCN(C)c1nc(C(=O)N2[C@H]3CC[C@H](C3)[C@@H]2CNC(=O)Oc2cccc3ncsc23)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C28H28FN5O3S2/c1-3-33(2)27-32-23(24(39-27)16-7-10-18(29)11-8-16)26(35)34-19-12-9-17(13-19)21(34)14-30-28(36)37-22-6-4-5-20-25(22)38-15-31-20/h4-8,10-11,15,17,19,21H,3,9,12-14H2,1-2H3,(H,30,36)/t17-,19+,21+/m1/s1
InChIKeyBMDXUWXSHWDBSE-LMNJBCLMSA-N
XLogP5.80
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate
CID 67286210
N-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide
CID 66865648
(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 67285852
N-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 91377348
[(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 67286327
[(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 67286400
[(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 67286470
N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 87183994
2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 67285661
(6-methylimidazo[2,1-b][1,3]thiazol-5-yl) N-[[(1S,2S,5R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
CID 68633903
N-[[(1R,3S,4S)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 67286047
(6-methylimidazo[2,1-b][1,3]thiazol-5-yl) N-[[(3S,3aS,6aR)-2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate
CID 67409570

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate?
The IUPAC name of 1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate (CID 67286434) is 1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate.
What is the SMILES notation for 1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate?
The canonical SMILES for 1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate is CCN(C)c1nc(C(=O)N2[C@H]3CC[C@H](C3)[C@@H]2CNC(=O)Oc2cccc3ncsc23)c(-c2ccc(F)cc2)s1.
What is the InChIKey of 1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate?
The InChIKey is BMDXUWXSHWDBSE-LMNJBCLMSA-N. The full InChI is InChI=1S/C28H28FN5O3S2/c1-3-33(2)27-32-23(24(39-27)16-7-10-18(29)11-8-16)26(35)34-19-12-9-17(13-19)21(34)14-30-28(36)37-22-6-4-5-20-25(22)38-15-31-20/h4-8,10-11,15,17,19,21H,3,9,12-14H2,1-2H3,(H,30,36)/t17-,19+,21+/m1/s1.
What are the key properties of 1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate?
1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate has a molecular weight of 565.70 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate is sourced from PubChem (CID 67286434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).