(4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide

C21H30ClN3O4S — CID 52521603

IUPAC(4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide
SMILESCC[C@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(OCC(=O)N(CC)CC)c(Cl)c1
InChIInChI=1S/C21H30ClN3O4S/c1-5-14(4)21(28)25-13-30-12-17(25)20(27)23-15-8-9-18(16(22)10-15)29-11-19(26)24(6-2)7-3/h8-10,14,17H,5-7,11-13H2,1-4H3,(H,23,27)/t14-,17+/m0/s1
InChIKeyRQPHMMVTUCDECM-WMLDXEAASA-N
MW456.01 g/mol
LogP3.47
Rot. Bonds9

About (4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide

(4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 52521603) has the molecular formula C21H30ClN3O4S and a molecular weight of 456.01 g/mol. Its IUPAC name is (4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide
PubChem CID52521603
Molecular FormulaC21H30ClN3O4S
Molecular Weight456.01 g/mol
Exact Mass455.16
IUPAC Name(4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide
SMILESCC[C@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(OCC(=O)N(CC)CC)c(Cl)c1
InChIInChI=1S/C21H30ClN3O4S/c1-5-14(4)21(28)25-13-30-12-17(25)20(27)23-15-8-9-18(16(22)10-15)29-11-19(26)24(6-2)7-3/h8-10,14,17H,5-7,11-13H2,1-4H3,(H,23,27)/t14-,17+/m0/s1
InChIKeyRQPHMMVTUCDECM-WMLDXEAASA-N
XLogP3.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide (CID 52521603) is (4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide is CC[C@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(OCC(=O)N(CC)CC)c(Cl)c1.
What is the InChIKey of (4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is RQPHMMVTUCDECM-WMLDXEAASA-N. The full InChI is InChI=1S/C21H30ClN3O4S/c1-5-14(4)21(28)25-13-30-12-17(25)20(27)23-15-8-9-18(16(22)10-15)29-11-19(26)24(6-2)7-3/h8-10,14,17H,5-7,11-13H2,1-4H3,(H,23,27)/t14-,17+/m0/s1.
What are the key properties of (4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide?
(4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 456.01 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 52521603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).