(2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide

C28H39ClN6O2S — CID 98250649

IUPAC(2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2cc(Cl)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n2)CCN1C(=O)NC(C)(C)C
InChIInChI=1S/C28H39ClN6O2S/c1-20-18-34(14-15-35(20)27(37)32-28(2,3)4)24-17-23(29)30-26(31-24)38-19-25(36)33-12-10-22(11-13-33)16-21-8-6-5-7-9-21/h5-9,17,20,22H,10-16,18-19H2,1-4H3,(H,32,37)/t20-/m0/s1
InChIKeyIMYOGTPGHNJIHV-FQEVSTJZSA-N
MW559.18 g/mol
LogP4.72
Rot. Bonds6

About (2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide

(2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide (PubChem CID 98250649) has the molecular formula C28H39ClN6O2S and a molecular weight of 559.18 g/mol. Its IUPAC name is (2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide
PubChem CID98250649
Molecular FormulaC28H39ClN6O2S
Molecular Weight559.18 g/mol
Exact Mass558.25
IUPAC Name(2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2cc(Cl)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n2)CCN1C(=O)NC(C)(C)C
InChIInChI=1S/C28H39ClN6O2S/c1-20-18-34(14-15-35(20)27(37)32-28(2,3)4)24-17-23(29)30-26(31-24)38-19-25(36)33-12-10-22(11-13-33)16-21-8-6-5-7-9-21/h5-9,17,20,22H,10-16,18-19H2,1-4H3,(H,32,37)/t20-/m0/s1
InChIKeyIMYOGTPGHNJIHV-FQEVSTJZSA-N
XLogP4.72
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.18
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide
CID 42662867
1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 42662749
1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 4242474
N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42662878
1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 3267684
1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 5031890
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
CID 3921786
4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 3586441
4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42662810
N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42662853
1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 4603662
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 1067636

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide (CID 98250649) is (2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide is C[C@H]1CN(c2cc(Cl)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n2)CCN1C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide?
The InChIKey is IMYOGTPGHNJIHV-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H39ClN6O2S/c1-20-18-34(14-15-35(20)27(37)32-28(2,3)4)24-17-23(29)30-26(31-24)38-19-25(36)33-12-10-22(11-13-33)16-21-8-6-5-7-9-21/h5-9,17,20,22H,10-16,18-19H2,1-4H3,(H,32,37)/t20-/m0/s1.
What are the key properties of (2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide?
(2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide has a molecular weight of 559.18 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 98250649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).