4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

C16H17FN4O2S — CID 53335804

IUPAC4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNc1c(C(=O)NCC2CC2)nsc1C(=O)NCc1ccccc1F
InChIInChI=1S/C16H17FN4O2S/c17-11-4-2-1-3-10(11)8-20-16(23)14-12(18)13(21-24-14)15(22)19-7-9-5-6-9/h1-4,9H,5-8,18H2,(H,19,22)(H,20,23)
InChIKeyIKXNYDHPCIZQCX-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.93
Rot. Bonds6

About 4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 53335804) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID53335804
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNc1c(C(=O)NCC2CC2)nsc1C(=O)NCc1ccccc1F
InChIInChI=1S/C16H17FN4O2S/c17-11-4-2-1-3-10(11)8-20-16(23)14-12(18)13(21-24-14)15(22)19-7-9-5-6-9/h1-4,9H,5-8,18H2,(H,19,22)(H,20,23)
InChIKeyIKXNYDHPCIZQCX-UHFFFAOYSA-N
XLogP1.93
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 53335804) is 4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is Nc1c(C(=O)NCC2CC2)nsc1C(=O)NCc1ccccc1F.
What is the InChIKey of 4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is IKXNYDHPCIZQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c17-11-4-2-1-3-10(11)8-20-16(23)14-12(18)13(21-24-14)15(22)19-7-9-5-6-9/h1-4,9H,5-8,18H2,(H,19,22)(H,20,23).
What are the key properties of 4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 348.40 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-N-(cyclopropylmethyl)-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 53335804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).