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

C25H24N4O2S2 — CID 67081148

IUPACN-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2[C@H](CNC(=O)c3ccn4ccsc34)C[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C25H24N4O2S2/c1-14-4-3-5-16(10-14)22-21(27-15(2)33-22)24(31)29-18(11-17-12-20(17)29)13-26-23(30)19-6-7-28-8-9-32-25(19)28/h3-10,17-18,20H,11-13H2,1-2H3,(H,26,30)/t17-,18+,20+/m1/s1
InChIKeyKRVUMBRVXLUWAW-HBFSDRIKSA-N
MW476.63 g/mol
LogP4.77
Rot. Bonds5

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

N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide (PubChem CID 67081148) has the molecular formula C25H24N4O2S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

Compound NameN-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide
PubChem CID67081148
Molecular FormulaC25H24N4O2S2
Molecular Weight476.63 g/mol
Exact Mass476.13
IUPAC NameN-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2[C@H](CNC(=O)c3ccn4ccsc34)C[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C25H24N4O2S2/c1-14-4-3-5-16(10-14)22-21(27-15(2)33-22)24(31)29-18(11-17-12-20(17)29)13-26-23(30)19-6-7-28-8-9-32-25(19)28/h3-10,17-18,20H,11-13H2,1-2H3,(H,26,30)/t17-,18+,20+/m1/s1
InChIKeyKRVUMBRVXLUWAW-HBFSDRIKSA-N
XLogP4.77
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide?
The IUPAC name of N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide (CID 67081148) is N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide.
What is the SMILES notation for N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide?
The canonical SMILES for N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide is Cc1cccc(-c2sc(C)nc2C(=O)N2[C@H](CNC(=O)c3ccn4ccsc34)C[C@@H]3C[C@@H]32)c1.
What is the InChIKey of N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide?
The InChIKey is KRVUMBRVXLUWAW-HBFSDRIKSA-N. The full InChI is InChI=1S/C25H24N4O2S2/c1-14-4-3-5-16(10-14)22-21(27-15(2)33-22)24(31)29-18(11-17-12-20(17)29)13-26-23(30)19-6-7-28-8-9-32-25(19)28/h3-10,17-18,20H,11-13H2,1-2H3,(H,26,30)/t17-,18+,20+/m1/s1.
What are the key properties of N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide?
N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 476.63 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 67081148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).