(3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide

C14H21N3O2S2 — CID 125178511

IUPAC(3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide
SMILESCc1csc(CCCNC(=O)[C@H]2CSC(C)(C)C(=O)N2)n1
InChIInChI=1S/C14H21N3O2S2/c1-9-7-20-11(16-9)5-4-6-15-12(18)10-8-21-14(2,3)13(19)17-10/h7,10H,4-6,8H2,1-3H3,(H,15,18)(H,17,19)/t10-/m1/s1
InChIKeyVWIQWCCDXVRDKN-SNVBAGLBSA-N
MW327.48 g/mol
LogP1.51
Rot. Bonds5

About (3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide

(3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 125178511) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is (3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID125178511
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name(3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide
SMILESCc1csc(CCCNC(=O)[C@H]2CSC(C)(C)C(=O)N2)n1
InChIInChI=1S/C14H21N3O2S2/c1-9-7-20-11(16-9)5-4-6-15-12(18)10-8-21-14(2,3)13(19)17-10/h7,10H,4-6,8H2,1-3H3,(H,15,18)(H,17,19)/t10-/m1/s1
InChIKeyVWIQWCCDXVRDKN-SNVBAGLBSA-N
XLogP1.51
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 118766364
4-hydroxy-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]pyrrolidine-2-carboxamide
CID 119875317
(3S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]oxolane-3-carboxamide
CID 124527551
6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide
CID 74241635
2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975907
trans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125119577
N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperidine-3-carboxamide;dihydrochloride
CID 119875284
(2S,4S)-2-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperidine-4-carboxamide;hydrochloride
CID 120635411
(2R)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 94177447
(3S)-1-cyclopentyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6-oxopiperidine-3-carboxamide
CID 97141950
(3S)-3-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidine-1,3-dicarboxamide
CID 97113726
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboxamide
CID 75442499

Frequently Asked Questions

What is the IUPAC name of (3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide (CID 125178511) is (3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide is Cc1csc(CCCNC(=O)[C@H]2CSC(C)(C)C(=O)N2)n1.
What is the InChIKey of (3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is VWIQWCCDXVRDKN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-9-7-20-11(16-9)5-4-6-15-12(18)10-8-21-14(2,3)13(19)17-10/h7,10H,4-6,8H2,1-3H3,(H,15,18)(H,17,19)/t10-/m1/s1.
What are the key properties of (3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide?
(3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 327.48 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 125178511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).