N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide

C16H24N4O5S — CID 157015558

IUPACN-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide
SMILESO=C(Cc1ccn[nH]1)N[C@@H]1CC[C@H](C(=O)N2CCS(=O)(=O)CC2)C[C@H]1O
InChIInChI=1S/C16H24N4O5S/c21-14-9-11(16(23)20-5-7-26(24,25)8-6-20)1-2-13(14)18-15(22)10-12-3-4-17-19-12/h3-4,11,13-14,21H,1-2,5-10H2,(H,17,19)(H,18,22)/t11-,13+,14+/m0/s1
InChIKeyITFUTPCAFJSYPU-IACUBPJLSA-N
MW384.46 g/mol
LogP-1.14
Rot. Bonds4

About N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide

N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide (PubChem CID 157015558) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide
PubChem CID157015558
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC NameN-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide
SMILESO=C(Cc1ccn[nH]1)N[C@@H]1CC[C@H](C(=O)N2CCS(=O)(=O)CC2)C[C@H]1O
InChIInChI=1S/C16H24N4O5S/c21-14-9-11(16(23)20-5-7-26(24,25)8-6-20)1-2-13(14)18-15(22)10-12-3-4-17-19-12/h3-4,11,13-14,21H,1-2,5-10H2,(H,17,19)(H,18,22)/t11-,13+,14+/m0/s1
InChIKeyITFUTPCAFJSYPU-IACUBPJLSA-N
XLogP-1.14
TPSA132.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide?
The IUPAC name of N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide (CID 157015558) is N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide.
What is the SMILES notation for N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide?
The canonical SMILES for N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide is O=C(Cc1ccn[nH]1)N[C@@H]1CC[C@H](C(=O)N2CCS(=O)(=O)CC2)C[C@H]1O.
What is the InChIKey of N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide?
The InChIKey is ITFUTPCAFJSYPU-IACUBPJLSA-N. The full InChI is InChI=1S/C16H24N4O5S/c21-14-9-11(16(23)20-5-7-26(24,25)8-6-20)1-2-13(14)18-15(22)10-12-3-4-17-19-12/h3-4,11,13-14,21H,1-2,5-10H2,(H,17,19)(H,18,22)/t11-,13+,14+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide?
N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide has a molecular weight of 384.46 g/mol, XLogP of -1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide is sourced from PubChem (CID 157015558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).