4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide

C30H35Cl2N7O2S — CID 42761573

IUPAC4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)CCN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C30H35Cl2N7O2S/c1-21-18-38(14-15-39(21)30(41)34-25-9-5-8-23(31)16-25)27-17-26(32)35-29(36-27)42-20-28(40)33-24-10-12-37(13-11-24)19-22-6-3-2-4-7-22/h2-9,16-17,21,24H,10-15,18-20H2,1H3,(H,33,40)(H,34,41)
InChIKeyPPZXXVXSVWDIFB-UHFFFAOYSA-N
MW628.63 g/mol
LogP5.40
Rot. Bonds8

About 4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide

4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 42761573) has the molecular formula C30H35Cl2N7O2S and a molecular weight of 628.63 g/mol. Its IUPAC name is 4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
PubChem CID42761573
Molecular FormulaC30H35Cl2N7O2S
Molecular Weight628.63 g/mol
Exact Mass627.19
IUPAC Name4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)CCN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C30H35Cl2N7O2S/c1-21-18-38(14-15-39(21)30(41)34-25-9-5-8-23(31)16-25)27-17-26(32)35-29(36-27)42-20-28(40)33-24-10-12-37(13-11-24)19-22-6-3-2-4-7-22/h2-9,16-17,21,24H,10-15,18-20H2,1H3,(H,33,40)(H,34,41)
InChIKeyPPZXXVXSVWDIFB-UHFFFAOYSA-N
XLogP5.40
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.63
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3878917
4-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42662791
(2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 93101043
4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761652
(2S)-4-[6-chloro-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 93101096
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 7347989
4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761663
2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 1052844
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 7218789
2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 5038228
N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 1055580
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
CID 3921786

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide (CID 42761573) is 4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide is CC1CN(c2cc(Cl)nc(SCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)CCN1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is PPZXXVXSVWDIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N7O2S/c1-21-18-38(14-15-39(21)30(41)34-25-9-5-8-23(31)16-25)27-17-26(32)35-29(36-27)42-20-28(40)33-24-10-12-37(13-11-24)19-22-6-3-2-4-7-22/h2-9,16-17,21,24H,10-15,18-20H2,1H3,(H,33,40)(H,34,41).
What are the key properties of 4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 628.63 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42761573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).