N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide

C20H22N4OS2 — CID 18699995

IUPACN-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(CN3CCCCCC3)s2)ns1)c1ccccc1
InChIInChI=1S/C20H22N4OS2/c25-19(15-8-4-3-5-9-15)22-20-21-18(23-27-20)17-11-10-16(26-17)14-24-12-6-1-2-7-13-24/h3-5,8-11H,1-2,6-7,12-14H2,(H,21,22,23,25)
InChIKeyLTTIJBKTPWBPBE-UHFFFAOYSA-N
MW398.56 g/mol
LogP4.89
Rot. Bonds5

About N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide

N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 18699995) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID18699995
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC NameN-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(CN3CCCCCC3)s2)ns1)c1ccccc1
InChIInChI=1S/C20H22N4OS2/c25-19(15-8-4-3-5-9-15)22-20-21-18(23-27-20)17-11-10-16(26-17)14-24-12-6-1-2-7-13-24/h3-5,8-11H,1-2,6-7,12-14H2,(H,21,22,23,25)
InChIKeyLTTIJBKTPWBPBE-UHFFFAOYSA-N
XLogP4.89
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride
CID 18700007
N-[3-oxo-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1,2-dihydroinden-4-yl]benzamide
CID 148771618
1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane
CID 18700032
[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate
CID 54480882
N-[4,5-dimethyl-3-(piperidin-1-ylmethyl)thiophen-2-yl]benzamide
CID 5158950
1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea
CID 99783227
3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 138001675
N-(4-tert-butyl-1,3-thiazol-2-yl)-4-(piperidin-1-ylmethyl)benzamide
CID 24648468
N-[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]benzamide
CID 16644485
N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 17477064
4-cyclopentylsulfonyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 49327440
N-(3-phenyl-1,2,4-thiadiazol-5-yl)cyclohexanecarboxamide
CID 10637031

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide (CID 18699995) is N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide is O=C(Nc1nc(-c2ccc(CN3CCCCCC3)s2)ns1)c1ccccc1.
What is the InChIKey of N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is LTTIJBKTPWBPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c25-19(15-8-4-3-5-9-15)22-20-21-18(23-27-20)17-11-10-16(26-17)14-24-12-6-1-2-7-13-24/h3-5,8-11H,1-2,6-7,12-14H2,(H,21,22,23,25).
What are the key properties of N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide?
N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 398.56 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 18699995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).