1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate

C20H31N5O2S — CID 87928623

IUPAC1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate
SMILESO=C(NCCCCNCCNCNCCc1ccccc1)OCc1cncs1
InChIInChI=1S/C20H31N5O2S/c26-20(27-15-19-14-24-17-28-19)25-10-5-4-9-21-12-13-23-16-22-11-8-18-6-2-1-3-7-18/h1-3,6-7,14,17,21-23H,4-5,8-13,15-16H2,(H,25,26)
InChIKeyKTPBJCQFLDMYSH-UHFFFAOYSA-N
MW405.57 g/mol
LogP2.12
Rot. Bonds15

About 1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate

1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate (PubChem CID 87928623) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate
PubChem CID87928623
Molecular FormulaC20H31N5O2S
Molecular Weight405.57 g/mol
Exact Mass405.22
IUPAC Name1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate
SMILESO=C(NCCCCNCCNCNCCc1ccccc1)OCc1cncs1
InChIInChI=1S/C20H31N5O2S/c26-20(27-15-19-14-24-17-28-19)25-10-5-4-9-21-12-13-23-16-22-11-8-18-6-2-1-3-7-18/h1-3,6-7,14,17,21-23H,4-5,8-13,15-16H2,(H,25,26)
InChIKeyKTPBJCQFLDMYSH-UHFFFAOYSA-N
XLogP2.12
TPSA87.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-thiazol-5-ylmethyl N-[4-[2-(methylaminomethylamino)ethylamino]butyl]carbamate
CID 87946961
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
1,3-thiazol-5-ylmethyl N-ethylcarbamate
CID 123862472
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate
CID 68973508
1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate
CID 66832489
1,3-thiazol-5-ylmethyl N-(1-phenylpentan-2-yl)carbamate
CID 123306319
4-(2-phenylethylamino)butyl benzoate
CID 70832782
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate
CID 140557693
2-phenylethyl N-(4-phenylbutyl)carbamate
CID 23058488

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate (CID 87928623) is 1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate is O=C(NCCCCNCCNCNCCc1ccccc1)OCc1cncs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate?
The InChIKey is KTPBJCQFLDMYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S/c26-20(27-15-19-14-24-17-28-19)25-10-5-4-9-21-12-13-23-16-22-11-8-18-6-2-1-3-7-18/h1-3,6-7,14,17,21-23H,4-5,8-13,15-16H2,(H,25,26).
What are the key properties of 1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate?
1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate has a molecular weight of 405.57 g/mol, XLogP of 2.12, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate is sourced from PubChem (CID 87928623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).