N-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

C27H29N5O3S2 — CID 44563904

IUPACN-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCc1cccc(-c2sc(CCCO)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2c(C)nc3sccn23)c1
InChIInChI=1S/C27H29N5O3S2/c1-15-5-3-6-17(11-15)24-22(30-21(37-24)7-4-9-33)26(35)32-14-18-12-19(18)20(32)13-28-25(34)23-16(2)29-27-31(23)8-10-36-27/h3,5-6,8,10-11,18-20,33H,4,7,9,12-14H2,1-2H3,(H,28,34)/t18-,19-,20-/m1/s1
InChIKeyJEAVKGWTICGJLV-VAMGGRTRSA-N
MW535.70 g/mol
LogP3.95
Rot. Bonds8

About N-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

N-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide (PubChem CID 44563904) has the molecular formula C27H29N5O3S2 and a molecular weight of 535.70 g/mol. Its IUPAC name is N-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
PubChem CID44563904
Molecular FormulaC27H29N5O3S2
Molecular Weight535.70 g/mol
Exact Mass535.17
IUPAC NameN-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCc1cccc(-c2sc(CCCO)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2c(C)nc3sccn23)c1
InChIInChI=1S/C27H29N5O3S2/c1-15-5-3-6-17(11-15)24-22(30-21(37-24)7-4-9-33)26(35)32-14-18-12-19(18)20(32)13-28-25(34)23-16(2)29-27-31(23)8-10-36-27/h3,5-6,8,10-11,18-20,33H,4,7,9,12-14H2,1-2H3,(H,28,34)/t18-,19-,20-/m1/s1
InChIKeyJEAVKGWTICGJLV-VAMGGRTRSA-N
XLogP3.95
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.70
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
The IUPAC name of N-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide (CID 44563904) is N-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide.
What is the SMILES notation for N-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
The canonical SMILES for N-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide is Cc1cccc(-c2sc(CCCO)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2c(C)nc3sccn23)c1.
What is the InChIKey of N-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
The InChIKey is JEAVKGWTICGJLV-VAMGGRTRSA-N. The full InChI is InChI=1S/C27H29N5O3S2/c1-15-5-3-6-17(11-15)24-22(30-21(37-24)7-4-9-33)26(35)32-14-18-12-19(18)20(32)13-28-25(34)23-16(2)29-27-31(23)8-10-36-27/h3,5-6,8,10-11,18-20,33H,4,7,9,12-14H2,1-2H3,(H,28,34)/t18-,19-,20-/m1/s1.
What are the key properties of N-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
N-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide has a molecular weight of 535.70 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 44563904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).