[5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide

C11H12ClN5S — CID 90945481

IUPAC[5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide
SMILESCCN(Cc1cnc(Cl)s1)c1ccc(NC#N)[nH]1
InChIInChI=1S/C11H12ClN5S/c1-2-17(6-8-5-14-11(12)18-8)10-4-3-9(16-10)15-7-13/h3-5,15-16H,2,6H2,1H3
InChIKeyPFQGAWKDADYFLG-UHFFFAOYSA-N
MW281.77 g/mol
LogP3.04
Rot. Bonds5

About [5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide

[5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide (PubChem CID 90945481) has the molecular formula C11H12ClN5S and a molecular weight of 281.77 g/mol. Its IUPAC name is [5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide.

Molecular Properties

Compound Name[5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide
PubChem CID90945481
Molecular FormulaC11H12ClN5S
Molecular Weight281.77 g/mol
Exact Mass281.05
IUPAC Name[5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide
SMILESCCN(Cc1cnc(Cl)s1)c1ccc(NC#N)[nH]1
InChIInChI=1S/C11H12ClN5S/c1-2-17(6-8-5-14-11(12)18-8)10-4-3-9(16-10)15-7-13/h3-5,15-16H,2,6H2,1H3
InChIKeyPFQGAWKDADYFLG-UHFFFAOYSA-N
XLogP3.04
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(1H-pyrrol-1-yl)-1,3-thiazole
CID 4715084
3-(1,3-thiazol-2-yl)-1H-pyrrol-2-amine
CID 90112516
5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol
CID 90956579
4-(1,3-thiazol-2-yl)-1H-pyrrol-2-amine
CID 141340071
1H-pyrrol-2-yl(1,3-thiazol-2-yl)diazene
CID 5065710
2-Amino-4-(1H-pyrrol-1-yl)thiazole
CID 66520235
4-Amino-2-(1H-pyrrol-1-yl)thiazole
CID 66520585
N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazol-2-amine
CID 79046737
N-[(1-propylpyrrol-3-yl)methyl]-1,3-thiazol-2-amine
CID 79046859
N-[(1-ethylpyrrol-3-yl)methyl]-1,3-thiazol-2-amine
CID 79047576
N-(1H-pyrrol-3-ylmethyl)-1,3-thiazol-2-amine
CID 79047834
N,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine
CID 79091151

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide?
The IUPAC name of [5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide (CID 90945481) is [5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide.
What is the SMILES notation for [5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide?
The canonical SMILES for [5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide is CCN(Cc1cnc(Cl)s1)c1ccc(NC#N)[nH]1.
What is the InChIKey of [5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide?
The InChIKey is PFQGAWKDADYFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5S/c1-2-17(6-8-5-14-11(12)18-8)10-4-3-9(16-10)15-7-13/h3-5,15-16H,2,6H2,1H3.
What are the key properties of [5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide?
[5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide has a molecular weight of 281.77 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide is sourced from PubChem (CID 90945481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).