1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide

C21H21ClN4OS2 — CID 60507616

IUPAC1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)C1
InChIInChI=1S/C21H21ClN4OS2/c22-13-4-6-14(7-5-13)28-11-17-24-20(26-9-8-12(10-26)19(23)27)18-15-2-1-3-16(15)29-21(18)25-17/h4-7,12H,1-3,8-11H2,(H2,23,27)
InChIKeyGJXIRHFTCSUDOG-UHFFFAOYSA-N
MW445.01 g/mol
LogP4.44
Rot. Bonds5

About 1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide

1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide (PubChem CID 60507616) has the molecular formula C21H21ClN4OS2 and a molecular weight of 445.01 g/mol. Its IUPAC name is 1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide
PubChem CID60507616
Molecular FormulaC21H21ClN4OS2
Molecular Weight445.01 g/mol
Exact Mass444.08
IUPAC Name1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)C1
InChIInChI=1S/C21H21ClN4OS2/c22-13-4-6-14(7-5-13)28-11-17-24-20(26-9-8-12(10-26)19(23)27)18-15-2-1-3-16(15)29-21(18)25-17/h4-7,12H,1-3,8-11H2,(H2,23,27)
InChIKeyGJXIRHFTCSUDOG-UHFFFAOYSA-N
XLogP4.44
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 2563740
4-[4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]phenol
CID 2107166
1-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
CID 82066538
4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one
CID 26452903
2-[1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497754
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
10-[(4-chlorophenyl)sulfanylmethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 17403407
(2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 2106349
(2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol
CID 32681122
3-[[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137271822
10-[(4-chlorophenyl)sulfanylmethyl]-N,N-bis(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 16553320
12-(4-methyl-1,4-diazepan-4-ium-1-yl)-10-(phenylsulfanylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9311465

Frequently Asked Questions

What is the IUPAC name of 1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide (CID 60507616) is 1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide is NC(=O)C1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)C1.
What is the InChIKey of 1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide?
The InChIKey is GJXIRHFTCSUDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS2/c22-13-4-6-14(7-5-13)28-11-17-24-20(26-9-8-12(10-26)19(23)27)18-15-2-1-3-16(15)29-21(18)25-17/h4-7,12H,1-3,8-11H2,(H2,23,27).
What are the key properties of 1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide?
1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide has a molecular weight of 445.01 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 60507616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).