[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone

C18H24N4OS — CID 120615804

IUPAC[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone
SMILESNCCc1nc(C(=O)N2CCCN(Cc3ccccc3)CC2)cs1
InChIInChI=1S/C18H24N4OS/c19-8-7-17-20-16(14-24-17)18(23)22-10-4-9-21(11-12-22)13-15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13,19H2
InChIKeyPUADBNVCPBMWJJ-UHFFFAOYSA-N
MW344.48 g/mol
LogP1.99
Rot. Bonds5

About [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone (PubChem CID 120615804) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone
PubChem CID120615804
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone
SMILESNCCc1nc(C(=O)N2CCCN(Cc3ccccc3)CC2)cs1
InChIInChI=1S/C18H24N4OS/c19-8-7-17-20-16(14-24-17)18(23)22-10-4-9-21(11-12-22)13-15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13,19H2
InChIKeyPUADBNVCPBMWJJ-UHFFFAOYSA-N
XLogP1.99
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640116
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838905
(4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 18157563
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 120640139
(2-benzyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35385015
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
CID 120616229
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone;hydrochloride
CID 120616228
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626679
(2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70735530
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone;hydrochloride
CID 120618193
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 55474755
2-(2-aminoethyl)-N-(1-benzylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120646306

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone (CID 120615804) is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone is NCCc1nc(C(=O)N2CCCN(Cc3ccccc3)CC2)cs1.
What is the InChIKey of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone?
The InChIKey is PUADBNVCPBMWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c19-8-7-17-20-16(14-24-17)18(23)22-10-4-9-21(11-12-22)13-15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13,19H2.
What are the key properties of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone?
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone has a molecular weight of 344.48 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 120615804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).