2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one

C28H37ClN6OS — CID 162660011

IUPAC2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(C(C)C)C4)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H37ClN6OS/c1-18(2)30-15-23(20-5-7-21(29)8-6-20)28(36)34-13-11-33(12-14-34)26-25-22-9-10-35(19(3)4)16-24(22)37-27(25)32-17-31-26/h5-8,17-19,23,30H,9-16H2,1-4H3
InChIKeyAPZQTEFAFGJCIN-UHFFFAOYSA-N
MW541.17 g/mol
LogP4.54
Rot. Bonds7

About 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one

2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one (PubChem CID 162660011) has the molecular formula C28H37ClN6OS and a molecular weight of 541.17 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one
PubChem CID162660011
Molecular FormulaC28H37ClN6OS
Molecular Weight541.17 g/mol
Exact Mass540.24
IUPAC Name2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(C(C)C)C4)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H37ClN6OS/c1-18(2)30-15-23(20-5-7-21(29)8-6-20)28(36)34-13-11-33(12-14-34)26-25-22-9-10-35(19(3)4)16-24(22)37-27(25)32-17-31-26/h5-8,17-19,23,30H,9-16H2,1-4H3
InChIKeyAPZQTEFAFGJCIN-UHFFFAOYSA-N
XLogP4.54
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.17
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one
CID 162667716
2-(4-chlorophenyl)-3-(cyclopentylamino)-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 162656677
(2S)-2-(4-chlorophenyl)-1-[4-(7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 165013010
5-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 166879711
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 24786151
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24783594
(2R)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 124565372
(2R)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 124560021
1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one
CID 141459388
2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride
CID 141459370
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 71554695
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 70678250

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one (CID 162660011) is 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one is CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(C(C)C)C4)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one?
The InChIKey is APZQTEFAFGJCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6OS/c1-18(2)30-15-23(20-5-7-21(29)8-6-20)28(36)34-13-11-33(12-14-34)26-25-22-9-10-35(19(3)4)16-24(22)37-27(25)32-17-31-26/h5-8,17-19,23,30H,9-16H2,1-4H3.
What are the key properties of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one?
2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one has a molecular weight of 541.17 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 162660011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).