(3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide

C16H26N4O4S — CID 129474688

IUPAC(3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)N[C@@H](COC)C2CC2)cn1
InChIInChI=1S/C16H26N4O4S/c1-3-19-9-13(8-17-19)15-11-25(22,23)7-6-20(15)16(21)18-14(10-24-2)12-4-5-12/h8-9,12,14-15H,3-7,10-11H2,1-2H3,(H,18,21)/t14-,15-/m0/s1
InChIKeyIIKDTPNQVNDBFK-GJZGRUSLSA-N
MW370.48 g/mol
LogP0.81
Rot. Bonds6

About (3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide

(3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 129474688) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is (3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID129474688
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Name(3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)N[C@@H](COC)C2CC2)cn1
InChIInChI=1S/C16H26N4O4S/c1-3-19-9-13(8-17-19)15-11-25(22,23)7-6-20(15)16(21)18-14(10-24-2)12-4-5-12/h8-9,12,14-15H,3-7,10-11H2,1-2H3,(H,18,21)/t14-,15-/m0/s1
InChIKeyIIKDTPNQVNDBFK-GJZGRUSLSA-N
XLogP0.81
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 129478093
(2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one
CID 129330088
[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129333688
1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 129332955
[(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129335151
[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone
CID 129000053
[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 129000119
[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 129334685
[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 129335335
1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone
CID 129341675
2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
CID 129338834
[(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129340038

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of (3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 129474688) is (3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for (3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for (3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide is CCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)N[C@@H](COC)C2CC2)cn1.
What is the InChIKey of (3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is IIKDTPNQVNDBFK-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-3-19-9-13(8-17-19)15-11-25(22,23)7-6-20(15)16(21)18-14(10-24-2)12-4-5-12/h8-9,12,14-15H,3-7,10-11H2,1-2H3,(H,18,21)/t14-,15-/m0/s1.
What are the key properties of (3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide?
(3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 370.48 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 129474688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).