1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea

C22H19N5O2S — CID 155550032

IUPAC1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(Nc2ncnc3sc4c(c23)CCOC4)cc1
InChIInChI=1S/C22H19N5O2S/c28-22(26-14-4-2-1-3-5-14)27-16-8-6-15(7-9-16)25-20-19-17-10-11-29-12-18(17)30-21(19)24-13-23-20/h1-9,13H,10-12H2,(H,23,24,25)(H2,26,27,28)
InChIKeyYCSHAGXLTWKJNF-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.15
Rot. Bonds4

About 1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea

1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea (PubChem CID 155550032) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea
PubChem CID155550032
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(Nc2ncnc3sc4c(c23)CCOC4)cc1
InChIInChI=1S/C22H19N5O2S/c28-22(26-14-4-2-1-3-5-14)27-16-8-6-15(7-9-16)25-20-19-17-10-11-29-12-18(17)30-21(19)24-13-23-20/h1-9,13H,10-12H2,(H,23,24,25)(H2,26,27,28)
InChIKeyYCSHAGXLTWKJNF-UHFFFAOYSA-N
XLogP5.15
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea with MolForge

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Related Compounds

4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 4652798
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1412534
N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 9100994
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide
CID 2456543
tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
CID 155813958
[4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 123774399
4-amino-6-morpholin-4-yl-N-[4-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69160437
ethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 144752404
5-methyl-N-(2-morpholin-4-ylethyl)-4-[4-(1-phenylethenylamino)anilino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 143514876
(7S)-N-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 727499

Frequently Asked Questions

What is the IUPAC name of 1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea?
The IUPAC name of 1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea (CID 155550032) is 1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(Nc2ncnc3sc4c(c23)CCOC4)cc1.
What is the InChIKey of 1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea?
The InChIKey is YCSHAGXLTWKJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c28-22(26-14-4-2-1-3-5-14)27-16-8-6-15(7-9-16)25-20-19-17-10-11-29-12-18(17)30-21(19)24-13-23-20/h1-9,13H,10-12H2,(H,23,24,25)(H2,26,27,28).
What are the key properties of 1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea?
1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea has a molecular weight of 417.49 g/mol, XLogP of 5.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea is sourced from PubChem (CID 155550032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).