N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide

C16H18N6OS — CID 133276060

IUPACN,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide
SMILESCN(C)C(=O)Cn1cc(Nc2ncnc3sc4c(c23)CCC4)cn1
InChIInChI=1S/C16H18N6OS/c1-21(2)13(23)8-22-7-10(6-19-22)20-15-14-11-4-3-5-12(11)24-16(14)18-9-17-15/h6-7,9H,3-5,8H2,1-2H3,(H,17,18,20)
InChIKeyXAPJFDMOUMIOMW-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.21
Rot. Bonds4

About N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide

N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide (PubChem CID 133276060) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide
PubChem CID133276060
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC NameN,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide
SMILESCN(C)C(=O)Cn1cc(Nc2ncnc3sc4c(c23)CCC4)cn1
InChIInChI=1S/C16H18N6OS/c1-21(2)13(23)8-22-7-10(6-19-22)20-15-14-11-4-3-5-12(11)24-16(14)18-9-17-15/h6-7,9H,3-5,8H2,1-2H3,(H,17,18,20)
InChIKeyXAPJFDMOUMIOMW-UHFFFAOYSA-N
XLogP2.21
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide with MolForge

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Related Compounds

N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide
CID 2456543
N-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 951473
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 23794696
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487
N-(5-chloro-2-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 35477819
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
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133398081
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
N',N'-dimethyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)propane-1,3-diamine;hydrochloride
CID 52997951

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide (CID 133276060) is N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide is CN(C)C(=O)Cn1cc(Nc2ncnc3sc4c(c23)CCC4)cn1.
What is the InChIKey of N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide?
The InChIKey is XAPJFDMOUMIOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-21(2)13(23)8-22-7-10(6-19-22)20-15-14-11-4-3-5-12(11)24-16(14)18-9-17-15/h6-7,9H,3-5,8H2,1-2H3,(H,17,18,20).
What are the key properties of N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide?
N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide has a molecular weight of 342.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide is sourced from PubChem (CID 133276060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).