N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

C14H19N5OS2 — CID 46991028

IUPACN-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESCc1nsc(NC(=O)N2CCCN(Cc3cccs3)CC2)n1
InChIInChI=1S/C14H19N5OS2/c1-11-15-13(22-17-11)16-14(20)19-6-3-5-18(7-8-19)10-12-4-2-9-21-12/h2,4,9H,3,5-8,10H2,1H3,(H,15,16,17,20)
InChIKeyRNMKIGOVJSAXOY-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.65
Rot. Bonds3

About N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (PubChem CID 46991028) has the molecular formula C14H19N5OS2 and a molecular weight of 337.47 g/mol. Its IUPAC name is N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
PubChem CID46991028
Molecular FormulaC14H19N5OS2
Molecular Weight337.47 g/mol
Exact Mass337.10
IUPAC NameN-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESCc1nsc(NC(=O)N2CCCN(Cc3cccs3)CC2)n1
InChIInChI=1S/C14H19N5OS2/c1-11-15-13(22-17-11)16-14(20)19-6-3-5-18(7-8-19)10-12-4-2-9-21-12/h2,4,9H,3,5-8,10H2,1H3,(H,15,16,17,20)
InChIKeyRNMKIGOVJSAXOY-UHFFFAOYSA-N
XLogP2.65
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (CID 46991028) is N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is Cc1nsc(NC(=O)N2CCCN(Cc3cccs3)CC2)n1.
What is the InChIKey of N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is RNMKIGOVJSAXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS2/c1-11-15-13(22-17-11)16-14(20)19-6-3-5-18(7-8-19)10-12-4-2-9-21-12/h2,4,9H,3,5-8,10H2,1H3,(H,15,16,17,20).
What are the key properties of N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 337.47 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 46991028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).