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

C13H25N5O2S — CID 87946961

IUPAC1,3-thiazol-5-ylmethyl N-[4-[2-(methylaminomethylamino)ethylamino]butyl]carbamate
SMILESCNCNCCNCCCCNC(=O)OCc1cncs1
InChIInChI=1S/C13H25N5O2S/c1-14-10-16-7-6-15-4-2-3-5-18-13(19)20-9-12-8-17-11-21-12/h8,11,14-16H,2-7,9-10H2,1H3,(H,18,19)
InChIKeyRSYZOBPEDSYYSS-UHFFFAOYSA-N
MW315.44 g/mol
LogP0.51
Rot. Bonds12

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

1,3-thiazol-5-ylmethyl N-[4-[2-(methylaminomethylamino)ethylamino]butyl]carbamate (PubChem CID 87946961) has the molecular formula C13H25N5O2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[4-[2-(methylaminomethylamino)ethylamino]butyl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[4-[2-(methylaminomethylamino)ethylamino]butyl]carbamate
PubChem CID87946961
Molecular FormulaC13H25N5O2S
Molecular Weight315.44 g/mol
Exact Mass315.17
IUPAC Name1,3-thiazol-5-ylmethyl N-[4-[2-(methylaminomethylamino)ethylamino]butyl]carbamate
SMILESCNCNCCNCCCCNC(=O)OCc1cncs1
InChIInChI=1S/C13H25N5O2S/c1-14-10-16-7-6-15-4-2-3-5-18-13(19)20-9-12-8-17-11-21-12/h8,11,14-16H,2-7,9-10H2,1H3,(H,18,19)
InChIKeyRSYZOBPEDSYYSS-UHFFFAOYSA-N
XLogP0.51
TPSA87.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 50.51
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'}

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Related Compounds

1,3-thiazol-5-ylmethyl N-[4-[2-[(2-phenylethylamino)methylamino]ethylamino]butyl]carbamate
CID 87928623
1,3-thiazol-5-ylmethyl N-ethylcarbamate
CID 123862472
ethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate
CID 25094936
tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate
CID 115732318
1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate
CID 66832395
1,3-thiazol-5-ylmethyl N-(2-piperidin-4-ylethyl)carbamate
CID 67394506
1,3-thiazol-5-ylmethyl 4-amino-5-methylthiophene-2-carboxylate
CID 112643735
1,3-thiazol-5-ylmethyl 5-methylpyridine-3-carboxylate
CID 86791542
1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate
CID 112643763
N-(1,3-thiazol-5-ylmethyl)heptan-1-amine
CID 115732008
1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate
CID 115979329
propan-2-yl N-(1,3-thiazol-5-ylmethyl)carbamate
CID 116658029

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[4-[2-(methylaminomethylamino)ethylamino]butyl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[4-[2-(methylaminomethylamino)ethylamino]butyl]carbamate (CID 87946961) is 1,3-thiazol-5-ylmethyl N-[4-[2-(methylaminomethylamino)ethylamino]butyl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[4-[2-(methylaminomethylamino)ethylamino]butyl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[4-[2-(methylaminomethylamino)ethylamino]butyl]carbamate is CNCNCCNCCCCNC(=O)OCc1cncs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[4-[2-(methylaminomethylamino)ethylamino]butyl]carbamate?
The InChIKey is RSYZOBPEDSYYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O2S/c1-14-10-16-7-6-15-4-2-3-5-18-13(19)20-9-12-8-17-11-21-12/h8,11,14-16H,2-7,9-10H2,1H3,(H,18,19).
What are the key properties of 1,3-thiazol-5-ylmethyl N-[4-[2-(methylaminomethylamino)ethylamino]butyl]carbamate?
1,3-thiazol-5-ylmethyl N-[4-[2-(methylaminomethylamino)ethylamino]butyl]carbamate has a molecular weight of 315.44 g/mol, XLogP of 0.51, 12 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-(methylaminomethylamino)ethylamino]butyl]carbamate is sourced from PubChem (CID 87946961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).