[(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea

C16H21N5OS — CID 97085354

IUPAC[(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea
SMILESNC(=O)NC[C@H]1CCCCN1c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C16H21N5OS/c17-16(22)18-8-10-4-1-2-7-21(10)14-13-11-5-3-6-12(11)23-15(13)20-9-19-14/h9-10H,1-8H2,(H3,17,18,22)/t10-/m1/s1
InChIKeyGOTPCYUKBISHLW-SNVBAGLBSA-N
MW331.45 g/mol
LogP2.21
Rot. Bonds3

About [(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea

[(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea (PubChem CID 97085354) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is [(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea.

Molecular Properties

Compound Name[(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea
PubChem CID97085354
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name[(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea
SMILESNC(=O)NC[C@H]1CCCCN1c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C16H21N5OS/c17-16(22)18-8-10-4-1-2-7-21(10)14-13-11-5-3-6-12(11)23-15(13)20-9-19-14/h9-10H,1-8H2,(H3,17,18,22)/t10-/m1/s1
InChIKeyGOTPCYUKBISHLW-SNVBAGLBSA-N
XLogP2.21
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]cyclohexanecarboxamide
CID 133276960
(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 11899948
(2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 7367723
[(2R)-1-(8-methylquinazolin-4-yl)piperidin-2-yl]methylurea
CID 97101931
N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]acetamide
CID 133274961
2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
CID 97075973
3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one
CID 30826197
[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]methanol
CID 17424305
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid
CID 167816971
4-methyl-2-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
CID 119037589
8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 133298049

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea?
The IUPAC name of [(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea (CID 97085354) is [(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea.
What is the SMILES notation for [(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea?
The canonical SMILES for [(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea is NC(=O)NC[C@H]1CCCCN1c1ncnc2sc3c(c12)CCC3.
What is the InChIKey of [(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea?
The InChIKey is GOTPCYUKBISHLW-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21N5OS/c17-16(22)18-8-10-4-1-2-7-21(10)14-13-11-5-3-6-12(11)23-15(13)20-9-19-14/h9-10H,1-8H2,(H3,17,18,22)/t10-/m1/s1.
What are the key properties of [(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea?
[(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea has a molecular weight of 331.45 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea is sourced from PubChem (CID 97085354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).