4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide

C21H28N4O2S — CID 2126511

IUPAC4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C21H28N4O2S/c1-12(2)16(18(27)23-20-25-24-19(28-20)14-6-7-14)22-17(26)13-8-10-15(11-9-13)21(3,4)5/h8-12,14,16H,6-7H2,1-5H3,(H,22,26)(H,23,25,27)/t16-/m0/s1
InChIKeySBVOTUHWRJCVBZ-INIZCTEOSA-N
MW400.55 g/mol
LogP4.11
Rot. Bonds6

About 4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide

4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 2126511) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID2126511
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C21H28N4O2S/c1-12(2)16(18(27)23-20-25-24-19(28-20)14-6-7-14)22-17(26)13-8-10-15(11-9-13)21(3,4)5/h8-12,14,16H,6-7H2,1-5H3,(H,22,26)(H,23,25,27)/t16-/m0/s1
InChIKeySBVOTUHWRJCVBZ-INIZCTEOSA-N
XLogP4.11
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 2126511) is 4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(C2CC2)s1.
What is the InChIKey of 4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is SBVOTUHWRJCVBZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-12(2)16(18(27)23-20-25-24-19(28-20)14-6-7-14)22-17(26)13-8-10-15(11-9-13)21(3,4)5/h8-12,14,16H,6-7H2,1-5H3,(H,22,26)(H,23,25,27)/t16-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 400.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 2126511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).