N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide

C16H16BrN3OS — CID 70027522

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ncc(-c2cccc(Br)c2)s1
InChIInChI=1S/C16H16BrN3OS/c17-10-3-1-2-9(6-10)14-8-18-16(22-14)15(21)20-13-7-11-4-5-12(13)19-11/h1-3,6,8,11-13,19H,4-5,7H2,(H,20,21)/t11-,12+,13-/m1/s1
InChIKeyFRPFCPWRPAREKS-FRRDWIJNSA-N
MW378.30 g/mol
LogP3.20
Rot. Bonds3

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide (PubChem CID 70027522) has the molecular formula C16H16BrN3OS and a molecular weight of 378.30 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide
PubChem CID70027522
Molecular FormulaC16H16BrN3OS
Molecular Weight378.30 g/mol
Exact Mass377.02
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ncc(-c2cccc(Br)c2)s1
InChIInChI=1S/C16H16BrN3OS/c17-10-3-1-2-9(6-10)14-8-18-16(22-14)15(21)20-13-7-11-4-5-12(13)19-11/h1-3,6,8,11-13,19H,4-5,7H2,(H,20,21)/t11-,12+,13-/m1/s1
InChIKeyFRPFCPWRPAREKS-FRRDWIJNSA-N
XLogP3.20
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide (CID 70027522) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ncc(-c2cccc(Br)c2)s1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide?
The InChIKey is FRPFCPWRPAREKS-FRRDWIJNSA-N. The full InChI is InChI=1S/C16H16BrN3OS/c17-10-3-1-2-9(6-10)14-8-18-16(22-14)15(21)20-13-7-11-4-5-12(13)19-11/h1-3,6,8,11-13,19H,4-5,7H2,(H,20,21)/t11-,12+,13-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide has a molecular weight of 378.30 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 70027522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).