N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide

C26H31ClN6OS — CID 86718087

About N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 86718087) has the molecular formula C26H31ClN6OS and a molecular weight of 511.10 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 86718087
• Molecular Formula: C26H31ClN6OS
• Molecular Weight: 511.10 g/mol
• Exact Mass: 510.20
• IUPAC Name: N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: C[C@H](NC(=O)N1CCN(c2ncnc3cc(C4=CCNCC4)sc23)CC1(C)C)c1cccc(Cl)c1
• InChI: InChI=1S/C26H31ClN6OS/c1-17(19-5-4-6-20(27)13-19)31-25(34)33-12-11-32(15-26(33,2)3)24-23-21(29-16-30-24)14-22(35-23)18-7-9-28-10-8-18/h4-7,13-14,16-17,28H,8-12,15H2,1-3H3,(H,31,34)/t17-/m0/s1
• InChIKey: DTGCMLPHSJDEHK-KRWDZBQOSA-N
• XLogP: 5.09
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.10
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 86718087) is N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ncnc3cc(C4=CCNCC4)sc23)CC1(C)C)c1cccc(Cl)c1.

What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is DTGCMLPHSJDEHK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H31ClN6OS/c1-17(19-5-4-6-20(27)13-19)31-25(34)33-12-11-32(15-26(33,2)3)24-23-21(29-16-30-24)14-22(35-23)18-7-9-28-10-8-18/h4-7,13-14,16-17,28H,8-12,15H2,1-3H3,(H,31,34)/t17-/m0/s1.

What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide?

N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 511.10 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 86718087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).