(5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide

C15H26N4OS — CID 99827557

IUPAC(5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide
SMILESCC(C)Cn1ccnc1CNC(=O)N1CCSCC[C@H]1C
InChIInChI=1S/C15H26N4OS/c1-12(2)11-18-6-5-16-14(18)10-17-15(20)19-7-9-21-8-4-13(19)3/h5-6,12-13H,4,7-11H2,1-3H3,(H,17,20)/t13-/m1/s1
InChIKeyRVZWDCZDCWPXJL-CYBMUJFWSA-N
MW310.47 g/mol
LogP2.58
Rot. Bonds4

About (5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide

(5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide (PubChem CID 99827557) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is (5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide
PubChem CID99827557
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name(5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide
SMILESCC(C)Cn1ccnc1CNC(=O)N1CCSCC[C@H]1C
InChIInChI=1S/C15H26N4OS/c1-12(2)11-18-6-5-16-14(18)10-17-15(20)19-7-9-21-8-4-13(19)3/h5-6,12-13H,4,7-11H2,1-3H3,(H,17,20)/t13-/m1/s1
InChIKeyRVZWDCZDCWPXJL-CYBMUJFWSA-N
XLogP2.58
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide (CID 99827557) is (5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide is CC(C)Cn1ccnc1CNC(=O)N1CCSCC[C@H]1C.
What is the InChIKey of (5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is RVZWDCZDCWPXJL-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-12(2)11-18-6-5-16-14(18)10-17-15(20)19-7-9-21-8-4-13(19)3/h5-6,12-13H,4,7-11H2,1-3H3,(H,17,20)/t13-/m1/s1.
What are the key properties of (5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide?
(5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 310.47 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99827557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).