N-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide

C32H40N4O2S — CID 121438978

IUPACN-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1CCC(CC(=O)Nc2cc(-c3ccsc3)c(-c3ccc(C4(N)CCC4)cc3)cn2)CC1
InChIInChI=1S/C32H40N4O2S/c1-31(2,3)30(38)35-25-11-5-21(6-12-25)17-29(37)36-28-18-26(23-13-16-39-20-23)27(19-34-28)22-7-9-24(10-8-22)32(33)14-4-15-32/h7-10,13,16,18-21,25H,4-6,11-12,14-15,17,33H2,1-3H3,(H,35,38)(H,34,36,37)
InChIKeyDNYLKNWIPJMNLH-UHFFFAOYSA-N
MW544.77 g/mol
LogP6.86
Rot. Bonds7

About N-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide

N-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide (PubChem CID 121438978) has the molecular formula C32H40N4O2S and a molecular weight of 544.77 g/mol. Its IUPAC name is N-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide
PubChem CID121438978
Molecular FormulaC32H40N4O2S
Molecular Weight544.77 g/mol
Exact Mass544.29
IUPAC NameN-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1CCC(CC(=O)Nc2cc(-c3ccsc3)c(-c3ccc(C4(N)CCC4)cc3)cn2)CC1
InChIInChI=1S/C32H40N4O2S/c1-31(2,3)30(38)35-25-11-5-21(6-12-25)17-29(37)36-28-18-26(23-13-16-39-20-23)27(19-34-28)22-7-9-24(10-8-22)32(33)14-4-15-32/h7-10,13,16,18-21,25H,4-6,11-12,14-15,17,33H2,1-3H3,(H,35,38)(H,34,36,37)
InChIKeyDNYLKNWIPJMNLH-UHFFFAOYSA-N
XLogP6.86
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide (CID 121438978) is N-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC1CCC(CC(=O)Nc2cc(-c3ccsc3)c(-c3ccc(C4(N)CCC4)cc3)cn2)CC1.
What is the InChIKey of N-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide?
The InChIKey is DNYLKNWIPJMNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2S/c1-31(2,3)30(38)35-25-11-5-21(6-12-25)17-29(37)36-28-18-26(23-13-16-39-20-23)27(19-34-28)22-7-9-24(10-8-22)32(33)14-4-15-32/h7-10,13,16,18-21,25H,4-6,11-12,14-15,17,33H2,1-3H3,(H,35,38)(H,34,36,37).
What are the key properties of N-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide?
N-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide has a molecular weight of 544.77 g/mol, XLogP of 6.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 121438978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).