(3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide

C23H32N4O3S — CID 42211653

IUPAC(3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide
SMILESCCCN(CC1CC1)C(=O)[C@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1
InChIInChI=1S/C23H32N4O3S/c1-4-11-26(14-17-7-8-17)22(28)18-6-5-12-27(15-18)23-24-16(2)20-10-9-19(31(3,29)30)13-21(20)25-23/h9-10,13,17-18H,4-8,11-12,14-15H2,1-3H3/t18-/m0/s1
InChIKeyPCHNNVZAVQYEFW-SFHVURJKSA-N
MW444.60 g/mol
LogP3.21
Rot. Bonds7

About (3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide

(3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide (PubChem CID 42211653) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is (3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide
PubChem CID42211653
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name(3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide
SMILESCCCN(CC1CC1)C(=O)[C@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1
InChIInChI=1S/C23H32N4O3S/c1-4-11-26(14-17-7-8-17)22(28)18-6-5-12-27(15-18)23-24-16(2)20-10-9-19(31(3,29)30)13-21(20)25-23/h9-10,13,17-18H,4-8,11-12,14-15H2,1-3H3/t18-/m0/s1
InChIKeyPCHNNVZAVQYEFW-SFHVURJKSA-N
XLogP3.21
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)-N-propylpiperidine-3-carboxamide
CID 45216484
N-cyclopropyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 118754402
N-(cyclohexylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45179400
N-(cyclopropylmethyl)-1-(4,7-dimethylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 45179708
N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45170878
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 42369759
(3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 124808633
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45198595
(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 124808634
N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45171020
N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42452627
N-ethyl-1-(7-methoxy-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 45174732

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide (CID 42211653) is (3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide is CCCN(CC1CC1)C(=O)[C@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1.
What is the InChIKey of (3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide?
The InChIKey is PCHNNVZAVQYEFW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-4-11-26(14-17-7-8-17)22(28)18-6-5-12-27(15-18)23-24-16(2)20-10-9-19(31(3,29)30)13-21(20)25-23/h9-10,13,17-18H,4-8,11-12,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of (3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide?
(3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide is sourced from PubChem (CID 42211653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).