N-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide

C21H22N4OS — CID 43056682

IUPACN-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(Nc1ncnc2sc3c(c12)CCC3)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H22N4OS/c1-12(13-7-9-15(10-8-13)25-20(26)14-5-6-14)24-19-18-16-3-2-4-17(16)27-21(18)23-11-22-19/h7-12,14H,2-6H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyIJVNTZSFFFJBBC-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.70
Rot. Bonds5

About N-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide

N-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide (PubChem CID 43056682) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide
PubChem CID43056682
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC NameN-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(Nc1ncnc2sc3c(c12)CCC3)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H22N4OS/c1-12(13-7-9-15(10-8-13)25-20(26)14-5-6-14)24-19-18-16-3-2-4-17(16)27-21(18)23-11-22-19/h7-12,14H,2-6H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyIJVNTZSFFFJBBC-UHFFFAOYSA-N
XLogP4.70
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide with MolForge

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Related Compounds

(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
3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol
CID 9110500
(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 930203
1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one
CID 133285551
(2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
CID 2176926
N-[4-[1-(methylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 43507625
N-[(2S)-pentan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7831257
2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 17425511
N-[4-[(1S)-1-[(3-cyano-4-methyl-2-pyridinyl)amino]ethyl]phenyl]cyclopropanecarboxamide
CID 125137451
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide (CID 43056682) is N-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide is CC(Nc1ncnc2sc3c(c12)CCC3)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide?
The InChIKey is IJVNTZSFFFJBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-12(13-7-9-15(10-8-13)25-20(26)14-5-6-14)24-19-18-16-3-2-4-17(16)27-21(18)23-11-22-19/h7-12,14H,2-6H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of N-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide?
N-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 378.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 43056682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).