7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide

C18H17N7O3S — CID 156898570

IUPAC7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide
SMILESCC1=C(C(=O)Nc2nncs2)C2(CCOC2)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C18H17N7O3S/c1-10-13(14(26)22-17-25-19-9-29-17)18(6-7-27-8-18)24-15(20-10)23-16-21-11-4-2-3-5-12(11)28-16/h2-5,9H,6-8H2,1H3,(H,22,25,26)(H2,20,21,23,24)
InChIKeyQTXNIZYDRDRYAT-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.12
Rot. Bonds3

About 7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide

7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide (PubChem CID 156898570) has the molecular formula C18H17N7O3S and a molecular weight of 411.45 g/mol. Its IUPAC name is 7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide.

Molecular Properties

Compound Name7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide
PubChem CID156898570
Molecular FormulaC18H17N7O3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide
SMILESCC1=C(C(=O)Nc2nncs2)C2(CCOC2)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C18H17N7O3S/c1-10-13(14(26)22-17-25-19-9-29-17)18(6-7-27-8-18)24-15(20-10)23-16-21-11-4-2-3-5-12(11)28-16/h2-5,9H,6-8H2,1H3,(H,22,25,26)(H2,20,21,23,24)
InChIKeyQTXNIZYDRDRYAT-UHFFFAOYSA-N
XLogP2.12
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide?
The IUPAC name of 7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide (CID 156898570) is 7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide.
What is the SMILES notation for 7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide?
The canonical SMILES for 7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide is CC1=C(C(=O)Nc2nncs2)C2(CCOC2)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide?
The InChIKey is QTXNIZYDRDRYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O3S/c1-10-13(14(26)22-17-25-19-9-29-17)18(6-7-27-8-18)24-15(20-10)23-16-21-11-4-2-3-5-12(11)28-16/h2-5,9H,6-8H2,1H3,(H,22,25,26)(H2,20,21,23,24).
What are the key properties of 7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide?
7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide has a molecular weight of 411.45 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzoxazol-2-ylamino)-9-methyl-N-(1,3,4-thiadiazol-2-yl)-2-oxa-6,8-diazaspiro[4.5]deca-6,9-diene-10-carboxamide is sourced from PubChem (CID 156898570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).