N-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine

C16H20N4S2 — CID 8962655

IUPACN-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine
SMILESCCCCNc1nc(-c2cc(C)n(-c3nccs3)c2C)cs1
InChIInChI=1S/C16H20N4S2/c1-4-5-6-17-15-19-14(10-22-15)13-9-11(2)20(12(13)3)16-18-7-8-21-16/h7-10H,4-6H2,1-3H3,(H,17,19)
InChIKeyQVKCUZIOSAUZGJ-UHFFFAOYSA-N
MW332.50 g/mol
LogP4.89
Rot. Bonds6

About N-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine

N-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine (PubChem CID 8962655) has the molecular formula C16H20N4S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is N-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine
PubChem CID8962655
Molecular FormulaC16H20N4S2
Molecular Weight332.50 g/mol
Exact Mass332.11
IUPAC NameN-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine
SMILESCCCCNc1nc(-c2cc(C)n(-c3nccs3)c2C)cs1
InChIInChI=1S/C16H20N4S2/c1-4-5-6-17-15-19-14(10-22-15)13-9-11(2)20(12(13)3)16-18-7-8-21-16/h7-10H,4-6H2,1-3H3,(H,17,19)
InChIKeyQVKCUZIOSAUZGJ-UHFFFAOYSA-N
XLogP4.89
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 54.89
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 N-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine (CID 8962655) is N-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine is CCCCNc1nc(-c2cc(C)n(-c3nccs3)c2C)cs1.
What is the InChIKey of N-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is QVKCUZIOSAUZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S2/c1-4-5-6-17-15-19-14(10-22-15)13-9-11(2)20(12(13)3)16-18-7-8-21-16/h7-10H,4-6H2,1-3H3,(H,17,19).
What are the key properties of N-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine?
N-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 332.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 8962655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).