1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C23H38N6OS — CID 100778228

IUPAC1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1
InChIInChI=1S/C23H38N6OS/c1-17-12-18(2)16-29(15-17)21-13-20(28-9-5-3-4-6-10-28)25-22(26-21)27-23(31)24-14-19-8-7-11-30-19/h13,17-19H,3-12,14-16H2,1-2H3,(H2,24,25,26,27,31)/t17-,18-,19+/m1/s1
InChIKeyPWGYKLXRLMPZPO-QRVBRYPASA-N
MW446.67 g/mol
LogP3.80
Rot. Bonds5

About 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 100778228) has the molecular formula C23H38N6OS and a molecular weight of 446.67 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID100778228
Molecular FormulaC23H38N6OS
Molecular Weight446.67 g/mol
Exact Mass446.28
IUPAC Name1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1
InChIInChI=1S/C23H38N6OS/c1-17-12-18(2)16-29(15-17)21-13-20(28-9-5-3-4-6-10-28)25-22(26-21)27-23(31)24-14-19-8-7-11-30-19/h13,17-19H,3-12,14-16H2,1-2H3,(H2,24,25,26,27,31)/t17-,18-,19+/m1/s1
InChIKeyPWGYKLXRLMPZPO-QRVBRYPASA-N
XLogP3.80
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.67
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778104
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778193
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778032
1-[[(2S)-oxolan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100777946
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778312
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 125046325
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 125047069
1-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100777951
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 125046608
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100777970
1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 125047108
1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778265

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 100778228) is 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is PWGYKLXRLMPZPO-QRVBRYPASA-N. The full InChI is InChI=1S/C23H38N6OS/c1-17-12-18(2)16-29(15-17)21-13-20(28-9-5-3-4-6-10-28)25-22(26-21)27-23(31)24-14-19-8-7-11-30-19/h13,17-19H,3-12,14-16H2,1-2H3,(H2,24,25,26,27,31)/t17-,18-,19+/m1/s1.
What are the key properties of 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 446.67 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 100778228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).