(5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide

C19H28N4O2S — CID 30803688

IUPAC(5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1nnc(CC(C)C)s1)(C3)C2
InChIInChI=1S/C19H28N4O2S/c1-11(2)4-15-22-23-17(26-15)20-16(25)18-6-13-5-14(7-18)9-19(8-13,10-18)21-12(3)24/h11,13-14H,4-10H2,1-3H3,(H,21,24)(H,20,23,25)/t13-,14+,18?,19?
InChIKeyWMVYJYQNQCQGDQ-BAUKFBFWSA-N
MW376.53 g/mol
LogP3.15
Rot. Bonds5

About (5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide

(5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide (PubChem CID 30803688) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is (5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
PubChem CID30803688
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name(5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1nnc(CC(C)C)s1)(C3)C2
InChIInChI=1S/C19H28N4O2S/c1-11(2)4-15-22-23-17(26-15)20-16(25)18-6-13-5-14(7-18)9-19(8-13,10-18)21-12(3)24/h11,13-14H,4-10H2,1-3H3,(H,21,24)(H,20,23,25)/t13-,14+,18?,19?
InChIKeyWMVYJYQNQCQGDQ-BAUKFBFWSA-N
XLogP3.15
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetamido-N-(5-pentyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 24683823
3-acetamido-N-(1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 2999599
(5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 7718666
3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 42904431
(5S,7R)-3-acetamido-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]adamantane-1-carboxamide
CID 95044326
2,2-dichloro-1-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 51298157
2,2-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 138992387
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 9450377
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 82176478
1-(aminomethyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxamide
CID 106261056
N-(3-acetamido-1-adamantyl)acetamide
CID 2817797
(5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide
CID 7729200

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide (CID 30803688) is (5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide is CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1nnc(CC(C)C)s1)(C3)C2.
What is the InChIKey of (5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The InChIKey is WMVYJYQNQCQGDQ-BAUKFBFWSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-11(2)4-15-22-23-17(26-15)20-16(25)18-6-13-5-14(7-18)9-19(8-13,10-18)21-12(3)24/h11,13-14H,4-10H2,1-3H3,(H,21,24)(H,20,23,25)/t13-,14+,18?,19?.
What are the key properties of (5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
(5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide has a molecular weight of 376.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 30803688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).