(2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide

C17H25N5O2S — CID 67772603

IUPAC(2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)C=C[C@@H](NC(=O)[C@@H]2CCN2)C2CC2)s1
InChIInChI=1S/C17H25N5O2S/c1-17(2,3)15-21-22-16(25-15)20-13(23)7-6-11(10-4-5-10)19-14(24)12-8-9-18-12/h6-7,10-12,18H,4-5,8-9H2,1-3H3,(H,19,24)(H,20,22,23)/t11-,12+/m1/s1
InChIKeyIGJQKCUNHXRQAW-NEPJUHHUSA-N
MW363.49 g/mol
LogP1.59
Rot. Bonds6

About (2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide

(2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide (PubChem CID 67772603) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is (2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide
PubChem CID67772603
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC Name(2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)C=C[C@@H](NC(=O)[C@@H]2CCN2)C2CC2)s1
InChIInChI=1S/C17H25N5O2S/c1-17(2,3)15-21-22-16(25-15)20-13(23)7-6-11(10-4-5-10)19-14(24)12-8-9-18-12/h6-7,10-12,18H,4-5,8-9H2,1-3H3,(H,19,24)(H,20,22,23)/t11-,12+/m1/s1
InChIKeyIGJQKCUNHXRQAW-NEPJUHHUSA-N
XLogP1.59
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide (CID 67772603) is (2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide is CC(C)(C)c1nnc(NC(=O)C=C[C@@H](NC(=O)[C@@H]2CCN2)C2CC2)s1.
What is the InChIKey of (2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide?
The InChIKey is IGJQKCUNHXRQAW-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-17(2,3)15-21-22-16(25-15)20-13(23)7-6-11(10-4-5-10)19-14(24)12-8-9-18-12/h6-7,10-12,18H,4-5,8-9H2,1-3H3,(H,19,24)(H,20,22,23)/t11-,12+/m1/s1.
What are the key properties of (2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide?
(2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide has a molecular weight of 363.49 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide is sourced from PubChem (CID 67772603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).