pyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate

C25H24N4O3S2 — CID 68633469

IUPACpyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)Oc2ccn3ccsc23)c1
InChIInChI=1S/C25H24N4O3S2/c1-14-4-3-5-16(10-14)22-21(27-15(2)34-22)23(30)29-13-17-11-18(17)19(29)12-26-25(31)32-20-6-7-28-8-9-33-24(20)28/h3-10,17-19H,11-13H2,1-2H3,(H,26,31)/t17-,18-,19+/m0/s1
InChIKeyPGDCQGRRSHKACU-GBESFXJTSA-N
MW492.63 g/mol
LogP4.99
Rot. Bonds5

About pyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate

pyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate (PubChem CID 68633469) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is pyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate.

Molecular Properties

Compound Namepyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
PubChem CID68633469
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC Namepyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)Oc2ccn3ccsc23)c1
InChIInChI=1S/C25H24N4O3S2/c1-14-4-3-5-16(10-14)22-21(27-15(2)34-22)23(30)29-13-17-11-18(17)19(29)12-26-25(31)32-20-6-7-28-8-9-33-24(20)28/h3-10,17-19H,11-13H2,1-2H3,(H,26,31)/t17-,18-,19+/m0/s1
InChIKeyPGDCQGRRSHKACU-GBESFXJTSA-N
XLogP4.99
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze pyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate with MolForge

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Related Compounds

(6-methylpyrrolo[2,1-b][1,3]thiazol-7-yl) N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
CID 68634187
6-methyl-N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide
CID 66997905
imidazo[2,1-b][1,3]thiazol-6-yl N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate
CID 67412580
2,4-dimethyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-thiazole-5-carboxamide
CID 24815862
2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24815676
(4-methyl-2-pyridinyl) N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate
CID 67410490
2,5-dimethyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]pyrazole-3-carboxamide
CID 90834436
[(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 68650119
[(1S,2R,5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 68650121
(1,3-dimethylpyrazol-4-yl) N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
CID 68634079
5-fluoro-2-methoxy-N-[[(2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 66997903
3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24815099

Frequently Asked Questions

What is the IUPAC name of pyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
The IUPAC name of pyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate (CID 68633469) is pyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate.
What is the SMILES notation for pyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
The canonical SMILES for pyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)Oc2ccn3ccsc23)c1.
What is the InChIKey of pyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
The InChIKey is PGDCQGRRSHKACU-GBESFXJTSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-14-4-3-5-16(10-14)22-21(27-15(2)34-22)23(30)29-13-17-11-18(17)19(29)12-26-25(31)32-20-6-7-28-8-9-33-24(20)28/h3-10,17-19H,11-13H2,1-2H3,(H,26,31)/t17-,18-,19+/m0/s1.
What are the key properties of pyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
pyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate has a molecular weight of 492.63 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate is sourced from PubChem (CID 68633469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).