N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide

C31H39N5O4S2 — CID 10218769

IUPACN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)c2ccnc(SC)n2)c2ccccc2)CC1
InChIInChI=1S/C31H39N5O4S2/c1-4-36(29(37)22-23-10-12-26(13-11-23)42(3,39)40)25-15-19-35(20-16-25)21-17-27(24-8-6-5-7-9-24)33-30(38)28-14-18-32-31(34-28)41-2/h5-14,18,25,27H,4,15-17,19-22H2,1-3H3,(H,33,38)/t27-/m0/s1
InChIKeyYZHXTDZKIZCGFH-MHZLTWQESA-N
MW609.82 g/mol
LogP4.02
Rot. Bonds12

About N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide

N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 10218769) has the molecular formula C31H39N5O4S2 and a molecular weight of 609.82 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID10218769
Molecular FormulaC31H39N5O4S2
Molecular Weight609.82 g/mol
Exact Mass609.24
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)c2ccnc(SC)n2)c2ccccc2)CC1
InChIInChI=1S/C31H39N5O4S2/c1-4-36(29(37)22-23-10-12-26(13-11-23)42(3,39)40)25-15-19-35(20-16-25)21-17-27(24-8-6-5-7-9-24)33-30(38)28-14-18-32-31(34-28)41-2/h5-14,18,25,27H,4,15-17,19-22H2,1-3H3,(H,33,38)/t27-/m0/s1
InChIKeyYZHXTDZKIZCGFH-MHZLTWQESA-N
XLogP4.02
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.82
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 10218769) is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)c2ccnc(SC)n2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is YZHXTDZKIZCGFH-MHZLTWQESA-N. The full InChI is InChI=1S/C31H39N5O4S2/c1-4-36(29(37)22-23-10-12-26(13-11-23)42(3,39)40)25-15-19-35(20-16-25)21-17-27(24-8-6-5-7-9-24)33-30(38)28-14-18-32-31(34-28)41-2/h5-14,18,25,27H,4,15-17,19-22H2,1-3H3,(H,33,38)/t27-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide?
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 609.82 g/mol, XLogP of 4.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 10218769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).