5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid

C18H23N3O3S — CID 23442507

IUPAC5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid
SMILESCc1ccccc1C(=O)c1sc(NCCCCCNC(=O)O)nc1C
InChIInChI=1S/C18H23N3O3S/c1-12-8-4-5-9-14(12)15(22)16-13(2)21-17(25-16)19-10-6-3-7-11-20-18(23)24/h4-5,8-9,20H,3,6-7,10-11H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyAZZISMVODPPJNL-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.84
Rot. Bonds9

About 5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid

5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid (PubChem CID 23442507) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid.

Molecular Properties

Compound Name5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid
PubChem CID23442507
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid
SMILESCc1ccccc1C(=O)c1sc(NCCCCCNC(=O)O)nc1C
InChIInChI=1S/C18H23N3O3S/c1-12-8-4-5-9-14(12)15(22)16-13(2)21-17(25-16)19-10-6-3-7-11-20-18(23)24/h4-5,8-9,20H,3,6-7,10-11H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyAZZISMVODPPJNL-UHFFFAOYSA-N
XLogP3.84
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.84
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 5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid?
The IUPAC name of 5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid (CID 23442507) is 5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid.
What is the SMILES notation for 5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid?
The canonical SMILES for 5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid is Cc1ccccc1C(=O)c1sc(NCCCCCNC(=O)O)nc1C.
What is the InChIKey of 5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid?
The InChIKey is AZZISMVODPPJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12-8-4-5-9-14(12)15(22)16-13(2)21-17(25-16)19-10-6-3-7-11-20-18(23)24/h4-5,8-9,20H,3,6-7,10-11H2,1-2H3,(H,19,21)(H,23,24).
What are the key properties of 5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid?
5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid has a molecular weight of 361.47 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methyl-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentylcarbamic acid is sourced from PubChem (CID 23442507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).