(3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide

C15H22N4O3S — CID 164637367

IUPAC(3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCCc1ncc(NC(=O)N2CCCS(=O)(=O)C[C@H]2C2CC2)cn1
InChIInChI=1S/C15H22N4O3S/c1-2-14-16-8-12(9-17-14)18-15(20)19-6-3-7-23(21,22)10-13(19)11-4-5-11/h8-9,11,13H,2-7,10H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyFEMXFQDVNFQUMF-ZDUSSCGKSA-N
MW338.43 g/mol
LogP1.47
Rot. Bonds3

About (3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide

(3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 164637367) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is (3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID164637367
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name(3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCCc1ncc(NC(=O)N2CCCS(=O)(=O)C[C@H]2C2CC2)cn1
InChIInChI=1S/C15H22N4O3S/c1-2-14-16-8-12(9-17-14)18-15(20)19-6-3-7-23(21,22)10-13(19)11-4-5-11/h8-9,11,13H,2-7,10H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyFEMXFQDVNFQUMF-ZDUSSCGKSA-N
XLogP1.47
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of (3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 164637367) is (3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide is CCc1ncc(NC(=O)N2CCCS(=O)(=O)C[C@H]2C2CC2)cn1.
What is the InChIKey of (3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is FEMXFQDVNFQUMF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-2-14-16-8-12(9-17-14)18-15(20)19-6-3-7-23(21,22)10-13(19)11-4-5-11/h8-9,11,13H,2-7,10H2,1H3,(H,18,20)/t13-/m0/s1.
What are the key properties of (3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide?
(3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 164637367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).