N-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide

C33H50N6O3S — CID 167016872

IUPACN-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide
SMILESC=C(CN1CCN(C)CC1)C(=O)NCC(CC1CCCCC1)NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(C)=O
InChIInChI=1S/C33H50N6O3S/c1-22(2)26-11-12-28-30(18-26)43-31(37-28)19-29(35-24(4)40)33(42)36-27(17-25-9-7-6-8-10-25)20-34-32(41)23(3)21-39-15-13-38(5)14-16-39/h11-12,18,22,25,27,29H,3,6-10,13-17,19-21H2,1-2,4-5H3,(H,34,41)(H,35,40)(H,36,42)/t27?,29-/m0/s1
InChIKeyWDUHAYCVMMODMV-ACEFPKFPSA-N
MW610.87 g/mol
LogP3.84
Rot. Bonds13

About N-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide

N-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide (PubChem CID 167016872) has the molecular formula C33H50N6O3S and a molecular weight of 610.87 g/mol. Its IUPAC name is N-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide
PubChem CID167016872
Molecular FormulaC33H50N6O3S
Molecular Weight610.87 g/mol
Exact Mass610.37
IUPAC NameN-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide
SMILESC=C(CN1CCN(C)CC1)C(=O)NCC(CC1CCCCC1)NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(C)=O
InChIInChI=1S/C33H50N6O3S/c1-22(2)26-11-12-28-30(18-26)43-31(37-28)19-29(35-24(4)40)33(42)36-27(17-25-9-7-6-8-10-25)20-34-32(41)23(3)21-39-15-13-38(5)14-16-39/h11-12,18,22,25,27,29H,3,6-10,13-17,19-21H2,1-2,4-5H3,(H,34,41)(H,35,40)(H,36,42)/t27?,29-/m0/s1
InChIKeyWDUHAYCVMMODMV-ACEFPKFPSA-N
XLogP3.84
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.87
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide?
The IUPAC name of N-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide (CID 167016872) is N-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide?
The canonical SMILES for N-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide is C=C(CN1CCN(C)CC1)C(=O)NCC(CC1CCCCC1)NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(C)=O.
What is the InChIKey of N-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide?
The InChIKey is WDUHAYCVMMODMV-ACEFPKFPSA-N. The full InChI is InChI=1S/C33H50N6O3S/c1-22(2)26-11-12-28-30(18-26)43-31(37-28)19-29(35-24(4)40)33(42)36-27(17-25-9-7-6-8-10-25)20-34-32(41)23(3)21-39-15-13-38(5)14-16-39/h11-12,18,22,25,27,29H,3,6-10,13-17,19-21H2,1-2,4-5H3,(H,34,41)(H,35,40)(H,36,42)/t27?,29-/m0/s1.
What are the key properties of N-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide?
N-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide has a molecular weight of 610.87 g/mol, XLogP of 3.84, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-cyclohexylpropyl]-2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamide is sourced from PubChem (CID 167016872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).