1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C23H25ClN6O3S — CID 87250334

IUPAC1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCN(C(=O)Nc1cccnc1Cl)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C23H25ClN6O3S/c1-2-3-11-30(22(33)26-18-5-4-10-25-19(18)24)23-28-27-20(34-23)16-8-6-15(7-9-16)12-29-13-17(14-29)21(31)32/h4-10,17H,2-3,11-14H2,1H3,(H,26,33)(H,31,32)
InChIKeyFALQMDSCYTYBMF-UHFFFAOYSA-N
MW501.01 g/mol
LogP4.61
Rot. Bonds9

About 1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 87250334) has the molecular formula C23H25ClN6O3S and a molecular weight of 501.01 g/mol. Its IUPAC name is 1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID87250334
Molecular FormulaC23H25ClN6O3S
Molecular Weight501.01 g/mol
Exact Mass500.14
IUPAC Name1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCN(C(=O)Nc1cccnc1Cl)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C23H25ClN6O3S/c1-2-3-11-30(22(33)26-18-5-4-10-25-19(18)24)23-28-27-20(34-23)16-8-6-15(7-9-16)12-29-13-17(14-29)21(31)32/h4-10,17H,2-3,11-14H2,1H3,(H,26,33)(H,31,32)
InChIKeyFALQMDSCYTYBMF-UHFFFAOYSA-N
XLogP4.61
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 87250334) is 1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCCN(C(=O)Nc1cccnc1Cl)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1.
What is the InChIKey of 1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is FALQMDSCYTYBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3S/c1-2-3-11-30(22(33)26-18-5-4-10-25-19(18)24)23-28-27-20(34-23)16-8-6-15(7-9-16)12-29-13-17(14-29)21(31)32/h4-10,17H,2-3,11-14H2,1H3,(H,26,33)(H,31,32).
What are the key properties of 1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 501.01 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 87250334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).