5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one

C29H36ClN7OS — CID 134611998

IUPAC5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCC3(CCN(c4ccc(Cl)cc4)C3)C2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C29H36ClN7OS/c30-19-7-9-21(10-8-19)36-14-11-29(17-36)12-15-37(18-29)28-34-25(32-20-4-3-13-31-16-20)24(26(38)35-28)27-33-22-5-1-2-6-23(22)39-27/h1-2,5-10,20,24-25,28,31-32,34H,3-4,11-18H2,(H,35,38)/t20-,24?,25?,28?,29?/m1/s1
InChIKeyLOIURCLKLJRDKX-MZUXMZMSSA-N
MW566.18 g/mol
LogP3.31
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one

5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134611998) has the molecular formula C29H36ClN7OS and a molecular weight of 566.18 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134611998
Molecular FormulaC29H36ClN7OS
Molecular Weight566.18 g/mol
Exact Mass565.24
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCC3(CCN(c4ccc(Cl)cc4)C3)C2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C29H36ClN7OS/c30-19-7-9-21(10-8-19)36-14-11-29(17-36)12-15-37(18-29)28-34-25(32-20-4-3-13-31-16-20)24(26(38)35-28)27-33-22-5-1-2-6-23(22)39-27/h1-2,5-10,20,24-25,28,31-32,34H,3-4,11-18H2,(H,35,38)/t20-,24?,25?,28?,29?/m1/s1
InChIKeyLOIURCLKLJRDKX-MZUXMZMSSA-N
XLogP3.31
TPSA84.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.18
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one with MolForge

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Related Compounds

3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one
CID 127049061
8-[4-(5-Chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 127050632
5-(1,3-benzothiazol-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134612236
4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide
CID 127053741
5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134611956
5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134611957
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1,3-diazinan-4-one
CID 134611962
5-(1,3-benzothiazol-2-yl)-2-(3,5-dimethylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134611963
5-(1,3-benzothiazol-2-yl)-2-(4-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134611964
5-(1,3-benzothiazol-2-yl)-2-[benzyl(methyl)amino]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134611974
5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134611976
5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134611981

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134611998) is 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is O=C1NC(N2CCC3(CCN(c4ccc(Cl)cc4)C3)C2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is LOIURCLKLJRDKX-MZUXMZMSSA-N. The full InChI is InChI=1S/C29H36ClN7OS/c30-19-7-9-21(10-8-19)36-14-11-29(17-36)12-15-37(18-29)28-34-25(32-20-4-3-13-31-16-20)24(26(38)35-28)27-33-22-5-1-2-6-23(22)39-27/h1-2,5-10,20,24-25,28,31-32,34H,3-4,11-18H2,(H,35,38)/t20-,24?,25?,28?,29?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 566.18 g/mol, XLogP of 3.31, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134611998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).