2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C22H29N5O3S — CID 95093427

IUPAC2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(N2CCN(c3cc(SCC(=O)NC[C@@H]4CCCO4)ncn3)CC2)cc1
InChIInChI=1S/C22H29N5O3S/c1-29-18-6-4-17(5-7-18)26-8-10-27(11-9-26)20-13-22(25-16-24-20)31-15-21(28)23-14-19-3-2-12-30-19/h4-7,13,16,19H,2-3,8-12,14-15H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyJBWZPBHJGAOLEV-IBGZPJMESA-N
MW443.57 g/mol
LogP2.20
Rot. Bonds8

About 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 95093427) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID95093427
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(N2CCN(c3cc(SCC(=O)NC[C@@H]4CCCO4)ncn3)CC2)cc1
InChIInChI=1S/C22H29N5O3S/c1-29-18-6-4-17(5-7-18)26-8-10-27(11-9-26)20-13-22(25-16-24-20)31-15-21(28)23-14-19-3-2-12-30-19/h4-7,13,16,19H,2-3,8-12,14-15H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyJBWZPBHJGAOLEV-IBGZPJMESA-N
XLogP2.20
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 109184994
2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2124643
4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46147955
4-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105585
2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 53109026
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1174649
N-(oxolan-2-ylmethyl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113105588
3-(4-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17034638
2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 43952697
2-(3-cyano-7-methoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3780179
2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 6403093
N-(oxolan-2-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)acetamide
CID 108994393

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 95093427) is 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1ccc(N2CCN(c3cc(SCC(=O)NC[C@@H]4CCCO4)ncn3)CC2)cc1.
What is the InChIKey of 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is JBWZPBHJGAOLEV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-29-18-6-4-17(5-7-18)26-8-10-27(11-9-26)20-13-22(25-16-24-20)31-15-21(28)23-14-19-3-2-12-30-19/h4-7,13,16,19H,2-3,8-12,14-15H2,1H3,(H,23,28)/t19-/m0/s1.
What are the key properties of 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 443.57 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 95093427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).