N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide

C22H24N2O2S2 — CID 24680771

IUPACN-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide
SMILESO=C(NCc1ccc(NC(=O)C2CC2)cc1)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C22H24N2O2S2/c25-20(16-6-8-18(9-7-16)22-27-12-1-13-28-22)23-14-15-2-10-19(11-3-15)24-21(26)17-4-5-17/h2-3,6-11,17,22H,1,4-5,12-14H2,(H,23,25)(H,24,26)
InChIKeyPQVMTLSFBOMVJZ-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.83
Rot. Bonds6

About N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide

N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide (PubChem CID 24680771) has the molecular formula C22H24N2O2S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide.

Molecular Properties

Compound NameN-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide
PubChem CID24680771
Molecular FormulaC22H24N2O2S2
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC NameN-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide
SMILESO=C(NCc1ccc(NC(=O)C2CC2)cc1)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C22H24N2O2S2/c25-20(16-6-8-18(9-7-16)22-27-12-1-13-28-22)23-14-15-2-10-19(11-3-15)24-21(26)17-4-5-17/h2-3,6-11,17,22H,1,4-5,12-14H2,(H,23,25)(H,24,26)
InChIKeyPQVMTLSFBOMVJZ-UHFFFAOYSA-N
XLogP4.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[4-(cyclopropanecarbonylamino)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 24682821
4-(acetamidomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]benzamide
CID 18140391
N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide
CID 9261082
4-(cyclopropanecarbonylamino)-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 60515869
4-(cyclopropanecarbonylamino)-N-[(3-methylphenyl)methyl]benzamide
CID 33279074
N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 24683129
N-[2-[(4-chlorophenyl)methylcarbamoylamino]ethyl]-4-(cyclopentanecarbonylamino)benzamide
CID 121063337
4-(cyclopropanecarbonylamino)-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55983758
N-(2-aminoethyl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119382886
4-N-(4-methylphenyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148158
4-acetamido-N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]benzamide
CID 60535462
(3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9142044

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide?
The IUPAC name of N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide (CID 24680771) is N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide.
What is the SMILES notation for N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide?
The canonical SMILES for N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide is O=C(NCc1ccc(NC(=O)C2CC2)cc1)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide?
The InChIKey is PQVMTLSFBOMVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S2/c25-20(16-6-8-18(9-7-16)22-27-12-1-13-28-22)23-14-15-2-10-19(11-3-15)24-21(26)17-4-5-17/h2-3,6-11,17,22H,1,4-5,12-14H2,(H,23,25)(H,24,26).
What are the key properties of N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide?
N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide has a molecular weight of 412.58 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide is sourced from PubChem (CID 24680771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).