(4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide

C16H23N5O2S — CID 97464344

IUPAC(4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCC/C=C(\C)C(=O)N1CSC[C@@H]1C(=O)NCCNc1ncccn1
InChIInChI=1S/C16H23N5O2S/c1-3-5-12(2)15(23)21-11-24-10-13(21)14(22)17-8-9-20-16-18-6-4-7-19-16/h4-7,13H,3,8-11H2,1-2H3,(H,17,22)(H,18,19,20)/b12-5+/t13-/m1/s1
InChIKeyIOWQWMTUTOMEFZ-YQJFHSMKSA-N
MW349.46 g/mol
LogP1.26
Rot. Bonds7

About (4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide

(4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 97464344) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is (4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide
PubChem CID97464344
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name(4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCC/C=C(\C)C(=O)N1CSC[C@@H]1C(=O)NCCNc1ncccn1
InChIInChI=1S/C16H23N5O2S/c1-3-5-12(2)15(23)21-11-24-10-13(21)14(22)17-8-9-20-16-18-6-4-7-19-16/h4-7,13H,3,8-11H2,1-2H3,(H,17,22)(H,18,19,20)/b12-5+/t13-/m1/s1
InChIKeyIOWQWMTUTOMEFZ-YQJFHSMKSA-N
XLogP1.26
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-[(Z)-2-methylpent-2-enoyl]-N-pyridin-4-yl-1,3-thiazolidine-4-carboxamide
CID 95383054
(4S)-3-[(Z)-2-methylpent-2-enoyl]-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazolidine-4-carboxamide
CID 95293035
N-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide
CID 72685910
N-ethoxy-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide
CID 72685878
N-(2-methoxyphenyl)-3-[(E)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 132969961
3-[(E)-2-methylpent-2-enoyl]-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,3-thiazolidine-4-carboxamide
CID 132967895
N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide
CID 72685939
tert-butyl (4R)-4-(2-pyridin-2-ylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 94821463
3-(2-methylpropanoyl)-N-(2-pyridin-2-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 42744624
(4R)-3-(3,3-dimethylbutanoyl)-N-(3-pyrazol-1-ylpropyl)-1,3-thiazolidine-4-carboxamide
CID 95153320
3-(4-tert-butylbenzoyl)-N-[2-(ethylamino)ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119506268
3-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 42745306

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide (CID 97464344) is (4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide is CC/C=C(\C)C(=O)N1CSC[C@@H]1C(=O)NCCNc1ncccn1.
What is the InChIKey of (4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is IOWQWMTUTOMEFZ-YQJFHSMKSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-3-5-12(2)15(23)21-11-24-10-13(21)14(22)17-8-9-20-16-18-6-4-7-19-16/h4-7,13H,3,8-11H2,1-2H3,(H,17,22)(H,18,19,20)/b12-5+/t13-/m1/s1.
What are the key properties of (4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide?
(4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E)-2-methylpent-2-enoyl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 97464344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).