N-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

C27H41N3OS — CID 142454789

IUPACN-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESC=C(CC(CC1CCCCC1)NC(=O)CCc1nc2ccc(C(C)C)cc2s1)CN(C)C
InChIInChI=1S/C27H41N3OS/c1-19(2)22-11-12-24-25(17-22)32-27(29-24)14-13-26(31)28-23(15-20(3)18-30(4)5)16-21-9-7-6-8-10-21/h11-12,17,19,21,23H,3,6-10,13-16,18H2,1-2,4-5H3,(H,28,31)
InChIKeyCPMQGHIMHGLFNL-UHFFFAOYSA-N
MW455.71 g/mol
LogP6.32
Rot. Bonds11

About N-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

N-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 142454789) has the molecular formula C27H41N3OS and a molecular weight of 455.71 g/mol. Its IUPAC name is N-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
PubChem CID142454789
Molecular FormulaC27H41N3OS
Molecular Weight455.71 g/mol
Exact Mass455.30
IUPAC NameN-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESC=C(CC(CC1CCCCC1)NC(=O)CCc1nc2ccc(C(C)C)cc2s1)CN(C)C
InChIInChI=1S/C27H41N3OS/c1-19(2)22-11-12-24-25(17-22)32-27(29-24)14-13-26(31)28-23(15-20(3)18-30(4)5)16-21-9-7-6-8-10-21/h11-12,17,19,21,23H,3,6-10,13-16,18H2,1-2,4-5H3,(H,28,31)
InChIKeyCPMQGHIMHGLFNL-UHFFFAOYSA-N
XLogP6.32
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.71
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide
CID 167016906
N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide
CID 174993286
N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 142454508
(E)-N-[(2S)-3-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-4-(dimethylamino)but-2-enamide
CID 142455081
2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide
CID 142442705
(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 157141323
N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 167016925
N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide
CID 167016833
N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide
CID 135350740
(2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide
CID 157337093
N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 135350738
N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide
CID 147408222

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of N-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (CID 142454789) is N-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is C=C(CC(CC1CCCCC1)NC(=O)CCc1nc2ccc(C(C)C)cc2s1)CN(C)C.
What is the InChIKey of N-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is CPMQGHIMHGLFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3OS/c1-19(2)22-11-12-24-25(17-22)32-27(29-24)14-13-26(31)28-23(15-20(3)18-30(4)5)16-21-9-7-6-8-10-21/h11-12,17,19,21,23H,3,6-10,13-16,18H2,1-2,4-5H3,(H,28,31).
What are the key properties of N-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
N-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 455.71 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 142454789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).