1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea

C17H21N3O3S — CID 124568953

IUPAC1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
SMILESCc1nc2ccc(NC(=O)N[C@H]3CCO[C@]4(CCSC4)C3)cc2o1
InChIInChI=1S/C17H21N3O3S/c1-11-18-14-3-2-12(8-15(14)23-11)19-16(21)20-13-4-6-22-17(9-13)5-7-24-10-17/h2-3,8,13H,4-7,9-10H2,1H3,(H2,19,20,21)/t13-,17+/m0/s1
InChIKeyWULYTSNOTSHOGM-SUMWQHHRSA-N
MW347.44 g/mol
LogP3.31
Rot. Bonds2

About 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea

1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea (PubChem CID 124568953) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
PubChem CID124568953
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
SMILESCc1nc2ccc(NC(=O)N[C@H]3CCO[C@]4(CCSC4)C3)cc2o1
InChIInChI=1S/C17H21N3O3S/c1-11-18-14-3-2-12(8-15(14)23-11)19-16(21)20-13-4-6-22-17(9-13)5-7-24-10-17/h2-3,8,13H,4-7,9-10H2,1H3,(H2,19,20,21)/t13-,17+/m0/s1
InChIKeyWULYTSNOTSHOGM-SUMWQHHRSA-N
XLogP3.31
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea?
The IUPAC name of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea (CID 124568953) is 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea.
What is the SMILES notation for 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea?
The canonical SMILES for 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea is Cc1nc2ccc(NC(=O)N[C@H]3CCO[C@]4(CCSC4)C3)cc2o1.
What is the InChIKey of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea?
The InChIKey is WULYTSNOTSHOGM-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-18-14-3-2-12(8-15(14)23-11)19-16(21)20-13-4-6-22-17(9-13)5-7-24-10-17/h2-3,8,13H,4-7,9-10H2,1H3,(H2,19,20,21)/t13-,17+/m0/s1.
What are the key properties of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea?
1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea has a molecular weight of 347.44 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea is sourced from PubChem (CID 124568953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).