N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

C27H38N4O3S — CID 135350738

IUPACN-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESC=CC(=O)NCC(NC(=O)C(Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1
InChIInChI=1S/C27H38N4O3S/c1-5-24(32)28-16-22(18-10-8-7-9-11-18)31-27(34)21(29-25(33)6-2)15-26-30-20-13-12-19(17(3)4)14-23(20)35-26/h5,12-14,17-18,21-22H,1,6-11,15-16H2,2-4H3,(H,28,32)(H,29,33)(H,31,34)
InChIKeyPQQJLERXFDDBSW-UHFFFAOYSA-N
MW498.69 g/mol
LogP4.22
Rot. Bonds11

About N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 135350738) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
PubChem CID135350738
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC NameN-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESC=CC(=O)NCC(NC(=O)C(Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1
InChIInChI=1S/C27H38N4O3S/c1-5-24(32)28-16-22(18-10-8-7-9-11-18)31-27(34)21(29-25(33)6-2)15-26-30-20-13-12-19(17(3)4)14-23(20)35-26/h5,12-14,17-18,21-22H,1,6-11,15-16H2,2-4H3,(H,28,32)(H,29,33)(H,31,34)
InChIKeyPQQJLERXFDDBSW-UHFFFAOYSA-N
XLogP4.22
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (CID 135350738) is N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is C=CC(=O)NCC(NC(=O)C(Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is PQQJLERXFDDBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-5-24(32)28-16-22(18-10-8-7-9-11-18)31-27(34)21(29-25(33)6-2)15-26-30-20-13-12-19(17(3)4)14-23(20)35-26/h5,12-14,17-18,21-22H,1,6-11,15-16H2,2-4H3,(H,28,32)(H,29,33)(H,31,34).
What are the key properties of N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 498.69 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 135350738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).