2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide

C15H20N4OS2 — CID 120624911

IUPAC2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESNCCc1nc(C(=O)Nc2nc3c(s2)CCCCCC3)cs1
InChIInChI=1S/C15H20N4OS2/c16-8-7-13-17-11(9-21-13)14(20)19-15-18-10-5-3-1-2-4-6-12(10)22-15/h9H,1-8,16H2,(H,18,19,20)
InChIKeyVUGSEBDFUYLGJZ-UHFFFAOYSA-N
MW336.49 g/mol
LogP3.01
Rot. Bonds4

About 2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide

2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 120624911) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID120624911
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC Name2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESNCCc1nc(C(=O)Nc2nc3c(s2)CCCCCC3)cs1
InChIInChI=1S/C15H20N4OS2/c16-8-7-13-17-11(9-21-13)14(20)19-15-18-10-5-3-1-2-4-6-12(10)22-15/h9H,1-8,16H2,(H,18,19,20)
InChIKeyVUGSEBDFUYLGJZ-UHFFFAOYSA-N
XLogP3.01
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 119700463
2-(methoxymethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 48574705
2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119771916
2-(2-aminoethyl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 66372668
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 2439718
2-(2-aminoethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 107641921
4-(aminomethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)benzamide;hydrochloride
CID 119300560
2-(2-aminoethyl)-N-(5-bromo-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 66389270
2-(aminomethyl)-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 119713649
2-(2-aminoethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616958
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
3-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 82034009

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 120624911) is 2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide is NCCc1nc(C(=O)Nc2nc3c(s2)CCCCCC3)cs1.
What is the InChIKey of 2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is VUGSEBDFUYLGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS2/c16-8-7-13-17-11(9-21-13)14(20)19-15-18-10-5-3-1-2-4-6-12(10)22-15/h9H,1-8,16H2,(H,18,19,20).
What are the key properties of 2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 336.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 120624911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).