(E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide

C34H52N6O3S — CID 146752448

IUPAC(E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)/C(C)=C/CN1CCN(C)CC1)C1CCCCC1
InChIInChI=1S/C34H52N6O3S/c1-6-31(41)36-28(21-32-37-27-13-12-26(23(2)3)20-30(27)44-32)34(43)38-29(25-10-8-7-9-11-25)22-35-33(42)24(4)14-15-40-18-16-39(5)17-19-40/h12-14,20,23,25,28-29H,6-11,15-19,21-22H2,1-5H3,(H,35,42)(H,36,41)(H,38,43)/b24-14+/t28-,29+/m0/s1
InChIKeyRNRAPTMKVNIWAS-SQPHCPJNSA-N
MW624.90 g/mol
LogP4.23
Rot. Bonds13

About (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide

(E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide (PubChem CID 146752448) has the molecular formula C34H52N6O3S and a molecular weight of 624.90 g/mol. Its IUPAC name is (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide
PubChem CID146752448
Molecular FormulaC34H52N6O3S
Molecular Weight624.90 g/mol
Exact Mass624.38
IUPAC Name(E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)/C(C)=C/CN1CCN(C)CC1)C1CCCCC1
InChIInChI=1S/C34H52N6O3S/c1-6-31(41)36-28(21-32-37-27-13-12-26(23(2)3)20-30(27)44-32)34(43)38-29(25-10-8-7-9-11-25)22-35-33(42)24(4)14-15-40-18-16-39(5)17-19-40/h12-14,20,23,25,28-29H,6-11,15-19,21-22H2,1-5H3,(H,35,42)(H,36,41)(H,38,43)/b24-14+/t28-,29+/m0/s1
InChIKeyRNRAPTMKVNIWAS-SQPHCPJNSA-N
XLogP4.23
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.90
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide (CID 146752448) is (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide is CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)/C(C)=C/CN1CCN(C)CC1)C1CCCCC1.
What is the InChIKey of (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide?
The InChIKey is RNRAPTMKVNIWAS-SQPHCPJNSA-N. The full InChI is InChI=1S/C34H52N6O3S/c1-6-31(41)36-28(21-32-37-27-13-12-26(23(2)3)20-30(27)44-32)34(43)38-29(25-10-8-7-9-11-25)22-35-33(42)24(4)14-15-40-18-16-39(5)17-19-40/h12-14,20,23,25,28-29H,6-11,15-19,21-22H2,1-5H3,(H,35,42)(H,36,41)(H,38,43)/b24-14+/t28-,29+/m0/s1.
What are the key properties of (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide?
(E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide has a molecular weight of 624.90 g/mol, XLogP of 4.23, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-methyl-4-(4-methylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 146752448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).