N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide

C24H29ClN4O3S — CID 87078951

IUPACN-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide
SMILESCC(=O)N(NCc1ccccc1Cl)[C@H](CON(C=O)c1nc2ccc(C)cc2s1)CC(C)C
InChIInChI=1S/C24H29ClN4O3S/c1-16(2)11-20(29(18(4)31)26-13-19-7-5-6-8-21(19)25)14-32-28(15-30)24-27-22-10-9-17(3)12-23(22)33-24/h5-10,12,15-16,20,26H,11,13-14H2,1-4H3/t20-/m0/s1
InChIKeyBXVNAXGZZJDCFI-FQEVSTJZSA-N
MW489.04 g/mol
LogP5.12
Rot. Bonds11

About N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide

N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide (PubChem CID 87078951) has the molecular formula C24H29ClN4O3S and a molecular weight of 489.04 g/mol. Its IUPAC name is N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide.

Molecular Properties

Compound NameN-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide
PubChem CID87078951
Molecular FormulaC24H29ClN4O3S
Molecular Weight489.04 g/mol
Exact Mass488.16
IUPAC NameN-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide
SMILESCC(=O)N(NCc1ccccc1Cl)[C@H](CON(C=O)c1nc2ccc(C)cc2s1)CC(C)C
InChIInChI=1S/C24H29ClN4O3S/c1-16(2)11-20(29(18(4)31)26-13-19-7-5-6-8-21(19)25)14-32-28(15-30)24-27-22-10-9-17(3)12-23(22)33-24/h5-10,12,15-16,20,26H,11,13-14H2,1-4H3/t20-/m0/s1
InChIKeyBXVNAXGZZJDCFI-FQEVSTJZSA-N
XLogP5.12
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.04
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide?
The IUPAC name of N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide (CID 87078951) is N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide.
What is the SMILES notation for N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide?
The canonical SMILES for N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide is CC(=O)N(NCc1ccccc1Cl)[C@H](CON(C=O)c1nc2ccc(C)cc2s1)CC(C)C.
What is the InChIKey of N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide?
The InChIKey is BXVNAXGZZJDCFI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29ClN4O3S/c1-16(2)11-20(29(18(4)31)26-13-19-7-5-6-8-21(19)25)14-32-28(15-30)24-27-22-10-9-17(3)12-23(22)33-24/h5-10,12,15-16,20,26H,11,13-14H2,1-4H3/t20-/m0/s1.
What are the key properties of N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide?
N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide has a molecular weight of 489.04 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide is sourced from PubChem (CID 87078951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).