N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

C18H23N5OS — CID 45238980

IUPACN-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(NCCc1cscn1)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C18H23N5OS/c24-16(20-2-1-15-8-25-12-21-15)17-4-13-3-14(5-17)7-18(6-13,9-17)23-11-19-10-22-23/h8,10-14H,1-7,9H2,(H,20,24)
InChIKeyLWVPFLOHAGENEP-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.39
Rot. Bonds5

About N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 45238980) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID45238980
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC NameN-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(NCCc1cscn1)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C18H23N5OS/c24-16(20-2-1-15-8-25-12-21-15)17-4-13-3-14(5-17)7-18(6-13,9-17)23-11-19-10-22-23/h8,10-14H,1-7,9H2,(H,20,24)
InChIKeyLWVPFLOHAGENEP-UHFFFAOYSA-N
XLogP2.39
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 45238980) is N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is O=C(NCCc1cscn1)C12CC3CC(C1)CC(n1cncn1)(C3)C2.
What is the InChIKey of N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is LWVPFLOHAGENEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c24-16(20-2-1-15-8-25-12-21-15)17-4-13-3-14(5-17)7-18(6-13,9-17)23-11-19-10-22-23/h8,10-14H,1-7,9H2,(H,20,24).
What are the key properties of N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 45238980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).