(2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide

C23H22Cl2N4O3S — CID 169449362

IUPAC(2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
SMILESCOc1ccncc1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)NCc2cccs2)C1
InChIInChI=1S/C23H22Cl2N4O3S/c1-32-21-6-7-26-13-17(21)23(31)28-8-9-29(15-4-5-18(24)19(25)11-15)20(14-28)22(30)27-12-16-3-2-10-33-16/h2-7,10-11,13,20H,8-9,12,14H2,1H3,(H,27,30)/t20-/m0/s1
InChIKeyXAKMNISRDIXWHA-FQEVSTJZSA-N
MW505.43 g/mol
LogP4.11
Rot. Bonds6

About (2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide

(2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide (PubChem CID 169449362) has the molecular formula C23H22Cl2N4O3S and a molecular weight of 505.43 g/mol. Its IUPAC name is (2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
PubChem CID169449362
Molecular FormulaC23H22Cl2N4O3S
Molecular Weight505.43 g/mol
Exact Mass504.08
IUPAC Name(2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
SMILESCOc1ccncc1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)NCc2cccs2)C1
InChIInChI=1S/C23H22Cl2N4O3S/c1-32-21-6-7-26-13-17(21)23(31)28-8-9-29(15-4-5-18(24)19(25)11-15)20(14-28)22(30)27-12-16-3-2-10-33-16/h2-7,10-11,13,20H,8-9,12,14H2,1H3,(H,27,30)/t20-/m0/s1
InChIKeyXAKMNISRDIXWHA-FQEVSTJZSA-N
XLogP4.11
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide (CID 169449362) is (2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide is COc1ccncc1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)NCc2cccs2)C1.
What is the InChIKey of (2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The InChIKey is XAKMNISRDIXWHA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22Cl2N4O3S/c1-32-21-6-7-26-13-17(21)23(31)28-8-9-29(15-4-5-18(24)19(25)11-15)20(14-28)22(30)27-12-16-3-2-10-33-16/h2-7,10-11,13,20H,8-9,12,14H2,1H3,(H,27,30)/t20-/m0/s1.
What are the key properties of (2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
(2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide has a molecular weight of 505.43 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dichlorophenyl)-4-(4-methoxypyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 169449362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).