1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea

C22H25N5OS — CID 60570046

IUPAC1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea
SMILESCc1nc(N2CCC(NC(=O)Nc3ccccc3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C22H25N5OS/c1-14-23-20(19-17-8-5-9-18(17)29-21(19)24-14)27-12-10-16(11-13-27)26-22(28)25-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H2,25,26,28)
InChIKeyLSTHUVZFBDWYGB-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.28
Rot. Bonds3

About 1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea

1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea (PubChem CID 60570046) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea
PubChem CID60570046
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea
SMILESCc1nc(N2CCC(NC(=O)Nc3ccccc3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C22H25N5OS/c1-14-23-20(19-17-8-5-9-18(17)29-21(19)24-14)27-12-10-16(11-13-27)26-22(28)25-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H2,25,26,28)
InChIKeyLSTHUVZFBDWYGB-UHFFFAOYSA-N
XLogP4.28
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea with MolForge

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Related Compounds

1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
CID 9282408
[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol
CID 25181302
N-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 133278144
N-benzyl-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 1468079
1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-3-phenylurea
CID 91648209
1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea
CID 166603690
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
12-[4-(2-fluorophenyl)piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 1068766
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2132522
2-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]propan-2-ol
CID 172900922
4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)morpholine
CID 755725

Frequently Asked Questions

What is the IUPAC name of 1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea?
The IUPAC name of 1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea (CID 60570046) is 1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea?
The canonical SMILES for 1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea is Cc1nc(N2CCC(NC(=O)Nc3ccccc3)CC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea?
The InChIKey is LSTHUVZFBDWYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-14-23-20(19-17-8-5-9-18(17)29-21(19)24-14)27-12-10-16(11-13-27)26-22(28)25-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H2,25,26,28).
What are the key properties of 1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea?
1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea has a molecular weight of 407.54 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea is sourced from PubChem (CID 60570046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).