N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide

C30H35N5O2S — CID 45106384

IUPACN-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
SMILESCc1cccc(N2CCN(CCCNC(=O)CCN3C(=O)c4cccnc4Sc4ccccc43)C(C)C2)c1
InChIInChI=1S/C30H35N5O2S/c1-22-8-5-9-24(20-22)34-19-18-33(23(2)21-34)16-7-15-31-28(36)13-17-35-26-11-3-4-12-27(26)38-29-25(30(35)37)10-6-14-32-29/h3-6,8-12,14,20,23H,7,13,15-19,21H2,1-2H3,(H,31,36)
InChIKeyLSHPKWRBIQDLEF-UHFFFAOYSA-N
MW529.71 g/mol
LogP4.61
Rot. Bonds8

About N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide

N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide (PubChem CID 45106384) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide.

Molecular Properties

Compound NameN-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
PubChem CID45106384
Molecular FormulaC30H35N5O2S
Molecular Weight529.71 g/mol
Exact Mass529.25
IUPAC NameN-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
SMILESCc1cccc(N2CCN(CCCNC(=O)CCN3C(=O)c4cccnc4Sc4ccccc43)C(C)C2)c1
InChIInChI=1S/C30H35N5O2S/c1-22-8-5-9-24(20-22)34-19-18-33(23(2)21-34)16-7-15-31-28(36)13-17-35-26-11-3-4-12-27(26)38-29-25(30(35)37)10-6-14-32-29/h3-6,8-12,14,20,23H,7,13,15-19,21H2,1-2H3,(H,31,36)
InChIKeyLSHPKWRBIQDLEF-UHFFFAOYSA-N
XLogP4.61
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
The IUPAC name of N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide (CID 45106384) is N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide.
What is the SMILES notation for N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
The canonical SMILES for N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide is Cc1cccc(N2CCN(CCCNC(=O)CCN3C(=O)c4cccnc4Sc4ccccc43)C(C)C2)c1.
What is the InChIKey of N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
The InChIKey is LSHPKWRBIQDLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-22-8-5-9-24(20-22)34-19-18-33(23(2)21-34)16-7-15-31-28(36)13-17-35-26-11-3-4-12-27(26)38-29-25(30(35)37)10-6-14-32-29/h3-6,8-12,14,20,23H,7,13,15-19,21H2,1-2H3,(H,31,36).
What are the key properties of N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide has a molecular weight of 529.71 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide is sourced from PubChem (CID 45106384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).