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

C27H23FN4O2S — CID 87229961

IUPACN-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide
SMILESNc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3ccccc23)c(-c2cccc(F)c2)s1
InChIInChI=1S/C27H23FN4O2S/c28-18-8-3-7-16(11-18)24-23(31-27(29)35-24)26(34)32-14-17-12-21(17)22(32)13-30-25(33)20-10-4-6-15-5-1-2-9-19(15)20/h1-11,17,21-22H,12-14H2,(H2,29,31)(H,30,33)/t17-,21-,22+/m0/s1
InChIKeyYGKRLXVAPNTGMR-BULFRSBZSA-N
MW486.57 g/mol
LogP4.58
Rot. Bonds5

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

N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide (PubChem CID 87229961) has the molecular formula C27H23FN4O2S and a molecular weight of 486.57 g/mol. Its IUPAC name is N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide
PubChem CID87229961
Molecular FormulaC27H23FN4O2S
Molecular Weight486.57 g/mol
Exact Mass486.15
IUPAC NameN-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide
SMILESNc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3ccccc23)c(-c2cccc(F)c2)s1
InChIInChI=1S/C27H23FN4O2S/c28-18-8-3-7-16(11-18)24-23(31-27(29)35-24)26(34)32-14-17-12-21(17)22(32)13-30-25(33)20-10-4-6-15-5-1-2-9-19(15)20/h1-11,17,21-22H,12-14H2,(H2,29,31)(H,30,33)/t17-,21-,22+/m0/s1
InChIKeyYGKRLXVAPNTGMR-BULFRSBZSA-N
XLogP4.58
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide (CID 87229961) is N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide is Nc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3ccccc23)c(-c2cccc(F)c2)s1.
What is the InChIKey of N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide?
The InChIKey is YGKRLXVAPNTGMR-BULFRSBZSA-N. The full InChI is InChI=1S/C27H23FN4O2S/c28-18-8-3-7-16(11-18)24-23(31-27(29)35-24)26(34)32-14-17-12-21(17)22(32)13-30-25(33)20-10-4-6-15-5-1-2-9-19(15)20/h1-11,17,21-22H,12-14H2,(H2,29,31)(H,30,33)/t17-,21-,22+/m0/s1.
What are the key properties of N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide?
N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 87229961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).