ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate

C26H32Cl2N4O5S — CID 98402783

IUPACethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cc2csc(NC(=O)CN(CC(C)C)C(=O)c3ccc(Cl)cc3Cl)n2)C1
InChIInChI=1S/C26H32Cl2N4O5S/c1-4-37-25(36)17-6-5-9-31(13-17)23(34)11-19-15-38-26(29-19)30-22(33)14-32(12-16(2)3)24(35)20-8-7-18(27)10-21(20)28/h7-8,10,15-17H,4-6,9,11-14H2,1-3H3,(H,29,30,33)/t17-/m0/s1
InChIKeyKSQQNPHVNBHYSJ-KRWDZBQOSA-N
MW583.54 g/mol
LogP4.53
Rot. Bonds10

About ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate (PubChem CID 98402783) has the molecular formula C26H32Cl2N4O5S and a molecular weight of 583.54 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
PubChem CID98402783
Molecular FormulaC26H32Cl2N4O5S
Molecular Weight583.54 g/mol
Exact Mass582.15
IUPAC Nameethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cc2csc(NC(=O)CN(CC(C)C)C(=O)c3ccc(Cl)cc3Cl)n2)C1
InChIInChI=1S/C26H32Cl2N4O5S/c1-4-37-25(36)17-6-5-9-31(13-17)23(34)11-19-15-38-26(29-19)30-22(33)14-32(12-16(2)3)24(35)20-8-7-18(27)10-21(20)28/h7-8,10,15-17H,4-6,9,11-14H2,1-3H3,(H,29,30,33)/t17-/m0/s1
InChIKeyKSQQNPHVNBHYSJ-KRWDZBQOSA-N
XLogP4.53
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 42780091
ethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
CID 3590576
ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
CID 41211536
N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide
CID 5056935
N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,4-dichloro-N-(2-methoxyethyl)benzamide
CID 4616091
ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
CID 121032577
N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 1030697
4-chloro-N-(2-methylpropyl)-N-[2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 1029493
ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 30955318
ethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
CID 4597564
2,4-dichloro-N-[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 1029867
N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 3317540

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate (CID 98402783) is ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)Cc2csc(NC(=O)CN(CC(C)C)C(=O)c3ccc(Cl)cc3Cl)n2)C1.
What is the InChIKey of ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is KSQQNPHVNBHYSJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32Cl2N4O5S/c1-4-37-25(36)17-6-5-9-31(13-17)23(34)11-19-15-38-26(29-19)30-22(33)14-32(12-16(2)3)24(35)20-8-7-18(27)10-21(20)28/h7-8,10,15-17H,4-6,9,11-14H2,1-3H3,(H,29,30,33)/t17-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 583.54 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 98402783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).