4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine

C22H19N5S3 — CID 42481541

IUPAC4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
SMILESCc1nc(NCc2cnc(-c3ccccc3)s2)sc1-c1ccn(Cc2ccsc2)n1
InChIInChI=1S/C22H19N5S3/c1-15-20(19-7-9-27(26-19)13-16-8-10-28-14-16)30-22(25-15)24-12-18-11-23-21(29-18)17-5-3-2-4-6-17/h2-11,14H,12-13H2,1H3,(H,24,25)
InChIKeySIMUODZQJRUJAC-UHFFFAOYSA-N
MW449.63 g/mol
LogP6.16
Rot. Bonds7

About 4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine

4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine (PubChem CID 42481541) has the molecular formula C22H19N5S3 and a molecular weight of 449.63 g/mol. Its IUPAC name is 4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
PubChem CID42481541
Molecular FormulaC22H19N5S3
Molecular Weight449.63 g/mol
Exact Mass449.08
IUPAC Name4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
SMILESCc1nc(NCc2cnc(-c3ccccc3)s2)sc1-c1ccn(Cc2ccsc2)n1
InChIInChI=1S/C22H19N5S3/c1-15-20(19-7-9-27(26-19)13-16-8-10-28-14-16)30-22(25-15)24-12-18-11-23-21(29-18)17-5-3-2-4-6-17/h2-11,14H,12-13H2,1H3,(H,24,25)
InChIKeySIMUODZQJRUJAC-UHFFFAOYSA-N
XLogP6.16
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.63
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine (CID 42481541) is 4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine is Cc1nc(NCc2cnc(-c3ccccc3)s2)sc1-c1ccn(Cc2ccsc2)n1.
What is the InChIKey of 4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is SIMUODZQJRUJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5S3/c1-15-20(19-7-9-27(26-19)13-16-8-10-28-14-16)30-22(25-15)24-12-18-11-23-21(29-18)17-5-3-2-4-6-17/h2-11,14H,12-13H2,1H3,(H,24,25).
What are the key properties of 4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine?
4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 449.63 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 42481541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).