(4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide

C17H18FN3O2S2 — CID 20973574

IUPAC(4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1nc(CNC(=O)[C@H]2CSCN2C(=O)Cc2ccc(F)cc2)cs1
InChIInChI=1S/C17H18FN3O2S2/c1-11-20-14(8-25-11)7-19-17(23)15-9-24-10-21(15)16(22)6-12-2-4-13(18)5-3-12/h2-5,8,15H,6-7,9-10H2,1H3,(H,19,23)/t15-/m1/s1
InChIKeyRSHGDYNADZZJHF-OAHLLOKOSA-N
MW379.48 g/mol
LogP2.35
Rot. Bonds5

About (4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide

(4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 20973574) has the molecular formula C17H18FN3O2S2 and a molecular weight of 379.48 g/mol. Its IUPAC name is (4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID20973574
Molecular FormulaC17H18FN3O2S2
Molecular Weight379.48 g/mol
Exact Mass379.08
IUPAC Name(4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1nc(CNC(=O)[C@H]2CSCN2C(=O)Cc2ccc(F)cc2)cs1
InChIInChI=1S/C17H18FN3O2S2/c1-11-20-14(8-25-11)7-19-17(23)15-9-24-10-21(15)16(22)6-12-2-4-13(18)5-3-12/h2-5,8,15H,6-7,9-10H2,1H3,(H,19,23)/t15-/m1/s1
InChIKeyRSHGDYNADZZJHF-OAHLLOKOSA-N
XLogP2.35
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 24737642
Marthiapeptide A
CID 71459810
(2S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 10940667
(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 44456352
2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentanoyl)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 23644677
(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-21-methyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
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2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 4803987
N-[1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4881245
Bathiapeptide A1
CID 168273987
Propanamide, N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-2-thiazolyl]-1-pyrrolidinyl]-2-oxoethyl]-2-(methylamino)-, (2S)-;Propanamide, N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-2-thiazolyl]-1-pyrrolidinyl]-2-oxoethyl]-2-(methylamino)-, (2S)-
CID 25113054
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155754525
CID 155754620
CID 155754620

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide (CID 20973574) is (4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1nc(CNC(=O)[C@H]2CSCN2C(=O)Cc2ccc(F)cc2)cs1.
What is the InChIKey of (4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is RSHGDYNADZZJHF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18FN3O2S2/c1-11-20-14(8-25-11)7-19-17(23)15-9-24-10-21(15)16(22)6-12-2-4-13(18)5-3-12/h2-5,8,15H,6-7,9-10H2,1H3,(H,19,23)/t15-/m1/s1.
What are the key properties of (4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide?
(4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 379.48 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-(4-fluorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 20973574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).