3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile

C12H17ClN4OS — CID 47281378

IUPAC3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCCCCN1CCOCC1
InChIInChI=1S/C12H17ClN4OS/c13-11-10(9-14)12(19-16-11)15-3-1-2-4-17-5-7-18-8-6-17/h15H,1-8H2
InChIKeyNDJNSBIIUZXHCD-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.19
Rot. Bonds6

About 3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile

3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 47281378) has the molecular formula C12H17ClN4OS and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile
PubChem CID47281378
Molecular FormulaC12H17ClN4OS
Molecular Weight300.81 g/mol
Exact Mass300.08
IUPAC Name3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCCCCN1CCOCC1
InChIInChI=1S/C12H17ClN4OS/c13-11-10(9-14)12(19-16-11)15-3-1-2-4-17-5-7-18-8-6-17/h15H,1-8H2
InChIKeyNDJNSBIIUZXHCD-UHFFFAOYSA-N
XLogP2.19
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile (CID 47281378) is 3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCCCCN1CCOCC1.
What is the InChIKey of 3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is NDJNSBIIUZXHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4OS/c13-11-10(9-14)12(19-16-11)15-3-1-2-4-17-5-7-18-8-6-17/h15H,1-8H2.
What are the key properties of 3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 300.81 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 47281378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).