(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide

C17H26N4O5S — CID 67953320

IUPAC(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C(=O)N2CCS(=O)(=O)CC2)on1
InChIInChI=1S/C17H26N4O5S/c1-17(2,3)13-11-14(26-19-13)18-15(22)12-5-4-6-21(12)16(23)20-7-9-27(24,25)10-8-20/h11-12H,4-10H2,1-3H3,(H,18,22)/t12-/m0/s1
InChIKeyZWZXEUXWGPLRGW-LBPRGKRZSA-N
MW398.49 g/mol
LogP1.23
Rot. Bonds2

About (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 67953320) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide
PubChem CID67953320
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C(=O)N2CCS(=O)(=O)CC2)on1
InChIInChI=1S/C17H26N4O5S/c1-17(2,3)13-11-14(26-19-13)18-15(22)12-5-4-6-21(12)16(23)20-7-9-27(24,25)10-8-20/h11-12H,4-10H2,1-3H3,(H,18,22)/t12-/m0/s1
InChIKeyZWZXEUXWGPLRGW-LBPRGKRZSA-N
XLogP1.23
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-acetylpiperazine-1-carbonyl)-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide
CID 75239154
N-(5-tert-butyl-1,2-oxazol-3-yl)-1-(morpholine-4-carbonyl)piperidine-2-carboxamide
CID 70865049
(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-cyclopentyl-4-hydroxypyrrolidine-2-carboxamide
CID 67953276
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-(piperazine-1-carbonyl)piperidine-2-carboxamide
CID 70864988
tert-butyl 2-[(3-propan-2-yl-1,2-oxazol-5-yl)carbamoyl]piperidine-1-carboxylate
CID 76831366
N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 91530143
N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide
CID 67953791
(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 67953390
N-(3-tert-butyl-1,2-oxazol-5-yl)-1-methylsulfonylazetidine-3-carboxamide
CID 71785452
1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-(4-phenyl-1,3-thiazol-2-yl)piperidine-2-carboxamide
CID 91091124
1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone
CID 161458430
N-[3-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
CID 144745379

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide (CID 67953320) is (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide is CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C(=O)N2CCS(=O)(=O)CC2)on1.
What is the InChIKey of (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is ZWZXEUXWGPLRGW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-17(2,3)13-11-14(26-19-13)18-15(22)12-5-4-6-21(12)16(23)20-7-9-27(24,25)10-8-20/h11-12H,4-10H2,1-3H3,(H,18,22)/t12-/m0/s1.
What are the key properties of (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 67953320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).