(3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

C20H29N3O2S — CID 97041336

IUPAC(3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SC[C@H](C(=O)NCCC1=CCCCC1)C2
InChIInChI=1S/C20H29N3O2S/c1-20(2,3)16-11-17(24)23-12-15(13-26-19(23)22-16)18(25)21-10-9-14-7-5-4-6-8-14/h7,11,15H,4-6,8-10,12-13H2,1-3H3,(H,21,25)/t15-/m1/s1
InChIKeyHGMJWXQFBCIWHG-OAHLLOKOSA-N
MW375.54 g/mol
LogP3.27
Rot. Bonds4

About (3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

(3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (PubChem CID 97041336) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is (3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.

Molecular Properties

Compound Name(3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
PubChem CID97041336
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name(3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SC[C@H](C(=O)NCCC1=CCCCC1)C2
InChIInChI=1S/C20H29N3O2S/c1-20(2,3)16-11-17(24)23-12-15(13-26-19(23)22-16)18(25)21-10-9-14-7-5-4-6-8-14/h7,11,15H,4-6,8-10,12-13H2,1-3H3,(H,21,25)/t15-/m1/s1
InChIKeyHGMJWXQFBCIWHG-OAHLLOKOSA-N
XLogP3.27
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 71802412
8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572765
N-(3-bromophenyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 71802332
8-tert-butyl-N,N-diethyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572654
N,1-bis[2-(cyclohexen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182291
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 95131890
1-N-[2-(cyclohexen-1-yl)ethyl]-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144460
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 29261393
N-[2-(cyclohexen-1-yl)ethyl]thiane-4-carboxamide
CID 110849147
1-butan-2-yl-N-[2-(cyclohexen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182086
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 75414050
tert-butyl (3R)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 31327704

Frequently Asked Questions

What is the IUPAC name of (3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The IUPAC name of (3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (CID 97041336) is (3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.
What is the SMILES notation for (3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The canonical SMILES for (3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is CC(C)(C)c1cc(=O)n2c(n1)SC[C@H](C(=O)NCCC1=CCCCC1)C2.
What is the InChIKey of (3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The InChIKey is HGMJWXQFBCIWHG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-20(2,3)16-11-17(24)23-12-15(13-26-19(23)22-16)18(25)21-10-9-14-7-5-4-6-8-14/h7,11,15H,4-6,8-10,12-13H2,1-3H3,(H,21,25)/t15-/m1/s1.
What are the key properties of (3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
(3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide has a molecular weight of 375.54 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is sourced from PubChem (CID 97041336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).