2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C18H23FN4OS — CID 89233039

IUPAC2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NCCNCC2CC2)sc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H23FN4OS/c1-12-16(17(24)22-11-14-4-6-15(19)7-5-14)25-18(23-12)21-9-8-20-10-13-2-3-13/h4-7,13,20H,2-3,8-11H2,1H3,(H,21,23)(H,22,24)
InChIKeyRAIBTJSQWONNBG-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.93
Rot. Bonds9

About 2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 89233039) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID89233039
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NCCNCC2CC2)sc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H23FN4OS/c1-12-16(17(24)22-11-14-4-6-15(19)7-5-14)25-18(23-12)21-9-8-20-10-13-2-3-13/h4-7,13,20H,2-3,8-11H2,1H3,(H,21,23)(H,22,24)
InChIKeyRAIBTJSQWONNBG-UHFFFAOYSA-N
XLogP2.93
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 89233039) is 2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(NCCNCC2CC2)sc1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is RAIBTJSQWONNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-12-16(17(24)22-11-14-4-6-15(19)7-5-14)25-18(23-12)21-9-8-20-10-13-2-3-13/h4-7,13,20H,2-3,8-11H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 362.47 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89233039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).