4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide

C22H25N3OS — CID 89215031

IUPAC4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)SNC1=CC=C(C(=O)Nc2ccc(Cc3ccncc3)cc2)CC1
InChIInChI=1S/C22H25N3OS/c1-16(2)27-25-21-9-5-19(6-10-21)22(26)24-20-7-3-17(4-8-20)15-18-11-13-23-14-12-18/h3-5,7-9,11-14,16,25H,6,10,15H2,1-2H3,(H,24,26)
InChIKeyBPRZMDZHQCDHNN-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.86
Rot. Bonds7

About 4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide

4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 89215031) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID89215031
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)SNC1=CC=C(C(=O)Nc2ccc(Cc3ccncc3)cc2)CC1
InChIInChI=1S/C22H25N3OS/c1-16(2)27-25-21-9-5-19(6-10-21)22(26)24-20-7-3-17(4-8-20)15-18-11-13-23-14-12-18/h3-5,7-9,11-14,16,25H,6,10,15H2,1-2H3,(H,24,26)
InChIKeyBPRZMDZHQCDHNN-UHFFFAOYSA-N
XLogP4.86
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 47102790
2,2-dimethyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 2995900
1-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 136522811
2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 133244520
2-amino-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 110460952
3-N-[4-(pyridin-4-ylmethyl)phenyl]pyrazine-2,3-dicarboxamide
CID 154744382
3-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carboxamide
CID 136539853
(2S)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 100558956
(2S)-2-methyl-3-naphthalen-1-yl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 100509369
4-cyano-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 46799159
2-propan-2-yl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazole-6-carboxamide
CID 53089491
(2S)-2-(4-chlorophenoxy)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 92534595

Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide (CID 89215031) is 4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide is CC(C)SNC1=CC=C(C(=O)Nc2ccc(Cc3ccncc3)cc2)CC1.
What is the InChIKey of 4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is BPRZMDZHQCDHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-16(2)27-25-21-9-5-19(6-10-21)22(26)24-20-7-3-17(4-8-20)15-18-11-13-23-14-12-18/h3-5,7-9,11-14,16,25H,6,10,15H2,1-2H3,(H,24,26).
What are the key properties of 4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide?
4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylsulfanylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 89215031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).