N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide

C17H27N3OS — CID 56898589

IUPACN-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@H]2CC[C@H]2NC2CCCCCCC2)cs1
InChIInChI=1S/C17H27N3OS/c1-12-18-16(11-22-12)17(21)20-15-10-9-14(15)19-13-7-5-3-2-4-6-8-13/h11,13-15,19H,2-10H2,1H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyBXBXWSWAYMQAIV-CABCVRRESA-N
MW321.49 g/mol
LogP3.41
Rot. Bonds4

About N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 56898589) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID56898589
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC NameN-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@H]2CC[C@H]2NC2CCCCCCC2)cs1
InChIInChI=1S/C17H27N3OS/c1-12-18-16(11-22-12)17(21)20-15-10-9-14(15)19-13-7-5-3-2-4-6-8-13/h11,13-15,19H,2-10H2,1H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyBXBXWSWAYMQAIV-CABCVRRESA-N
XLogP3.41
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 56898589) is N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N[C@H]2CC[C@H]2NC2CCCCCCC2)cs1.
What is the InChIKey of N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is BXBXWSWAYMQAIV-CABCVRRESA-N. The full InChI is InChI=1S/C17H27N3OS/c1-12-18-16(11-22-12)17(21)20-15-10-9-14(15)19-13-7-5-3-2-4-6-8-13/h11,13-15,19H,2-10H2,1H3,(H,20,21)/t14-,15+/m1/s1.
What are the key properties of N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 321.49 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56898589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).