4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid

C18H19N5O3S — CID 122020156

IUPAC4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid
SMILESCc1nsc(N2CCN(C(=O)NCc3ccc(C(=O)O)cc3)CC2)c1C#N
InChIInChI=1S/C18H19N5O3S/c1-12-15(10-19)16(27-21-12)22-6-8-23(9-7-22)18(26)20-11-13-2-4-14(5-3-13)17(24)25/h2-5H,6-9,11H2,1H3,(H,20,26)(H,24,25)
InChIKeyKSKHRSCGSZHAJG-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.05
Rot. Bonds4

About 4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid

4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020156) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020156
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid
SMILESCc1nsc(N2CCN(C(=O)NCc3ccc(C(=O)O)cc3)CC2)c1C#N
InChIInChI=1S/C18H19N5O3S/c1-12-15(10-19)16(27-21-12)22-6-8-23(9-7-22)18(26)20-11-13-2-4-14(5-3-13)17(24)25/h2-5H,6-9,11H2,1H3,(H,20,26)(H,24,25)
InChIKeyKSKHRSCGSZHAJG-UHFFFAOYSA-N
XLogP2.05
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid (CID 122020156) is 4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid is Cc1nsc(N2CCN(C(=O)NCc3ccc(C(=O)O)cc3)CC2)c1C#N.
What is the InChIKey of 4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is KSKHRSCGSZHAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-12-15(10-19)16(27-21-12)22-6-8-23(9-7-22)18(26)20-11-13-2-4-14(5-3-13)17(24)25/h2-5H,6-9,11H2,1H3,(H,20,26)(H,24,25).
What are the key properties of 4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 385.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).