(3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C15H27N5O3S — CID 95797711

IUPAC(3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCCn1cc([C@H]2C[C@@H](C(=O)NC(C)(C)C)N(C)S(=O)(=O)N2)c(C)n1
InChIInChI=1S/C15H27N5O3S/c1-7-20-9-11(10(2)17-20)12-8-13(14(21)16-15(3,4)5)19(6)24(22,23)18-12/h9,12-13,18H,7-8H2,1-6H3,(H,16,21)/t12-,13+/m1/s1
InChIKeyPEQYEWWXRMTZSX-OLZOCXBDSA-N
MW357.48 g/mol
LogP0.71
Rot. Bonds3

About (3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

(3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 95797711) has the molecular formula C15H27N5O3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID95797711
Molecular FormulaC15H27N5O3S
Molecular Weight357.48 g/mol
Exact Mass357.18
IUPAC Name(3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCCn1cc([C@H]2C[C@@H](C(=O)NC(C)(C)C)N(C)S(=O)(=O)N2)c(C)n1
InChIInChI=1S/C15H27N5O3S/c1-7-20-9-11(10(2)17-20)12-8-13(14(21)16-15(3,4)5)19(6)24(22,23)18-12/h9,12-13,18H,7-8H2,1-6H3,(H,16,21)/t12-,13+/m1/s1
InChIKeyPEQYEWWXRMTZSX-OLZOCXBDSA-N
XLogP0.71
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 95797711) is (3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CCn1cc([C@H]2C[C@@H](C(=O)NC(C)(C)C)N(C)S(=O)(=O)N2)c(C)n1.
What is the InChIKey of (3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is PEQYEWWXRMTZSX-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H27N5O3S/c1-7-20-9-11(10(2)17-20)12-8-13(14(21)16-15(3,4)5)19(6)24(22,23)18-12/h9,12-13,18H,7-8H2,1-6H3,(H,16,21)/t12-,13+/m1/s1.
What are the key properties of (3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
(3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 95797711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).