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

C28H25N3O4S — CID 86638291

IUPACN-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4-oxochromene-2-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cc(=O)c3ccccc3o2)c1
InChIInChI=1S/C28H25N3O4S/c1-15-6-5-7-17(10-15)26-25(30-16(2)36-26)28(34)31-14-18-11-20(18)21(31)13-29-27(33)24-12-22(32)19-8-3-4-9-23(19)35-24/h3-10,12,18,20-21H,11,13-14H2,1-2H3,(H,29,33)/t18-,20-,21-/m1/s1
InChIKeySSKOOXMRJNLLBO-HMXCVIKNSA-N
MW499.59 g/mol
LogP4.42
Rot. Bonds5

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

N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4-oxochromene-2-carboxamide (PubChem CID 86638291) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4-oxochromene-2-carboxamide
PubChem CID86638291
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC NameN-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4-oxochromene-2-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cc(=O)c3ccccc3o2)c1
InChIInChI=1S/C28H25N3O4S/c1-15-6-5-7-17(10-15)26-25(30-16(2)36-26)28(34)31-14-18-11-20(18)21(31)13-29-27(33)24-12-22(32)19-8-3-4-9-23(19)35-24/h3-10,12,18,20-21H,11,13-14H2,1-2H3,(H,29,33)/t18-,20-,21-/m1/s1
InChIKeySSKOOXMRJNLLBO-HMXCVIKNSA-N
XLogP4.42
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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
2,5-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
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
[(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
[(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 68650119
N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide
CID 66998592
4-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-5-carboxamide
CID 91385022
2-chloro-4-fluoro-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 24815097
N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 66998017
3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide
CID 76542742
3-(furan-2-yl)-N-[[(2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide
CID 68650685

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4-oxochromene-2-carboxamide (CID 86638291) is N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4-oxochromene-2-carboxamide is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cc(=O)c3ccccc3o2)c1.
What is the InChIKey of N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4-oxochromene-2-carboxamide?
The InChIKey is SSKOOXMRJNLLBO-HMXCVIKNSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-15-6-5-7-17(10-15)26-25(30-16(2)36-26)28(34)31-14-18-11-20(18)21(31)13-29-27(33)24-12-22(32)19-8-3-4-9-23(19)35-24/h3-10,12,18,20-21H,11,13-14H2,1-2H3,(H,29,33)/t18-,20-,21-/m1/s1.
What are the key properties of N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4-oxochromene-2-carboxamide?
N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4-oxochromene-2-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 86638291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).