2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide

C24H23F2N3O3S — CID 87317689

IUPAC2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(-c2sc(N)nc2C(=O)N(CCc2ccc3c(c2)OC(F)(F)O3)CC2CC2)c1
InChIInChI=1S/C24H23F2N3O3S/c1-14-3-2-4-17(11-14)21-20(28-23(27)33-21)22(30)29(13-16-5-6-16)10-9-15-7-8-18-19(12-15)32-24(25,26)31-18/h2-4,7-8,11-12,16H,5-6,9-10,13H2,1H3,(H2,27,28)
InChIKeyDRCGHJZVOQUGHW-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.12
Rot. Bonds7

About 2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide

2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 87317689) has the molecular formula C24H23F2N3O3S and a molecular weight of 471.53 g/mol. Its IUPAC name is 2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID87317689
Molecular FormulaC24H23F2N3O3S
Molecular Weight471.53 g/mol
Exact Mass471.14
IUPAC Name2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(-c2sc(N)nc2C(=O)N(CCc2ccc3c(c2)OC(F)(F)O3)CC2CC2)c1
InChIInChI=1S/C24H23F2N3O3S/c1-14-3-2-4-17(11-14)21-20(28-23(27)33-21)22(30)29(13-16-5-6-16)10-9-15-7-8-18-19(12-15)32-24(25,26)31-18/h2-4,7-8,11-12,16H,5-6,9-10,13H2,1H3,(H2,27,28)
InChIKeyDRCGHJZVOQUGHW-UHFFFAOYSA-N
XLogP5.12
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide (CID 87317689) is 2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide is Cc1cccc(-c2sc(N)nc2C(=O)N(CCc2ccc3c(c2)OC(F)(F)O3)CC2CC2)c1.
What is the InChIKey of 2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DRCGHJZVOQUGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O3S/c1-14-3-2-4-17(11-14)21-20(28-23(27)33-21)22(30)29(13-16-5-6-16)10-9-15-7-8-18-19(12-15)32-24(25,26)31-18/h2-4,7-8,11-12,16H,5-6,9-10,13H2,1H3,(H2,27,28).
What are the key properties of 2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 471.53 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87317689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).