(5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide

C17H30N4OS — CID 99795104

IUPAC(5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide
SMILESCc1nn(C(C)(C)C)cc1[C@H](C)NC(=O)N1CCSCC[C@H]1C
InChIInChI=1S/C17H30N4OS/c1-12-7-9-23-10-8-20(12)16(22)18-13(2)15-11-21(17(4,5)6)19-14(15)3/h11-13H,7-10H2,1-6H3,(H,18,22)/t12-,13+/m1/s1
InChIKeyHNIINYSYSBPFPK-OLZOCXBDSA-N
MW338.52 g/mol
LogP3.54
Rot. Bonds2

About (5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide

(5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide (PubChem CID 99795104) has the molecular formula C17H30N4OS and a molecular weight of 338.52 g/mol. Its IUPAC name is (5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide
PubChem CID99795104
Molecular FormulaC17H30N4OS
Molecular Weight338.52 g/mol
Exact Mass338.21
IUPAC Name(5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide
SMILESCc1nn(C(C)(C)C)cc1[C@H](C)NC(=O)N1CCSCC[C@H]1C
InChIInChI=1S/C17H30N4OS/c1-12-7-9-23-10-8-20(12)16(22)18-13(2)15-11-21(17(4,5)6)19-14(15)3/h11-13H,7-10H2,1-6H3,(H,18,22)/t12-,13+/m1/s1
InChIKeyHNIINYSYSBPFPK-OLZOCXBDSA-N
XLogP3.54
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide (CID 99795104) is (5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide is Cc1nn(C(C)(C)C)cc1[C@H](C)NC(=O)N1CCSCC[C@H]1C.
What is the InChIKey of (5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide?
The InChIKey is HNIINYSYSBPFPK-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H30N4OS/c1-12-7-9-23-10-8-20(12)16(22)18-13(2)15-11-21(17(4,5)6)19-14(15)3/h11-13H,7-10H2,1-6H3,(H,18,22)/t12-,13+/m1/s1.
What are the key properties of (5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide?
(5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide has a molecular weight of 338.52 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99795104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).