N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

C19H17N7O2S — CID 68780290

IUPACN-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
SMILESO=C(Nc1noc2ccccc12)N1CCN(c2nc(-c3cccnc3)ns2)CC1
InChIInChI=1S/C19H17N7O2S/c27-18(21-17-14-5-1-2-6-15(14)28-23-17)25-8-10-26(11-9-25)19-22-16(24-29-19)13-4-3-7-20-12-13/h1-7,12H,8-11H2,(H,21,23,27)
InChIKeyFBBTUBXIZWDOAO-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.10
Rot. Bonds3

About N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide (PubChem CID 68780290) has the molecular formula C19H17N7O2S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
PubChem CID68780290
Molecular FormulaC19H17N7O2S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC NameN-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
SMILESO=C(Nc1noc2ccccc12)N1CCN(c2nc(-c3cccnc3)ns2)CC1
InChIInChI=1S/C19H17N7O2S/c27-18(21-17-14-5-1-2-6-15(14)28-23-17)25-8-10-26(11-9-25)19-22-16(24-29-19)13-4-3-7-20-12-13/h1-7,12H,8-11H2,(H,21,23,27)
InChIKeyFBBTUBXIZWDOAO-UHFFFAOYSA-N
XLogP3.10
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
CID 71508673
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 11552354
2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid
CID 69297209
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-quinolin-2-ylpiperazine-1-carboxamide
CID 68777281
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 15979119
N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 68778002
benzyl 4-(1,2-benzoxazol-3-ylcarbamoyl)piperazine-1-carboxylate
CID 68780053
N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide
CID 71026665
4-[3-(furan-2-yl)-1,2,4-thiadiazol-5-yl]-N-phenylpiperazine-1-carboxamide
CID 15979377
2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 6733956
4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-pyridin-3-yl-1,4-diazepane-1-carboxamide
CID 71992611
3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]piperidine-1-carboxylic acid
CID 68779057

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
The IUPAC name of N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide (CID 68780290) is N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide is O=C(Nc1noc2ccccc12)N1CCN(c2nc(-c3cccnc3)ns2)CC1.
What is the InChIKey of N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
The InChIKey is FBBTUBXIZWDOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2S/c27-18(21-17-14-5-1-2-6-15(14)28-23-17)25-8-10-26(11-9-25)19-22-16(24-29-19)13-4-3-7-20-12-13/h1-7,12H,8-11H2,(H,21,23,27).
What are the key properties of N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide has a molecular weight of 407.46 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide is sourced from PubChem (CID 68780290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).