N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide

C32H49N5O4S — CID 146462072

IUPACN-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide
SMILESCCC(=O)NC(Cc1nc2ccc(C(C)C)cc2s1)C(=O)NC(CNC(=O)CCCN1CCOCC1)C1CCCCC1
InChIInChI=1S/C32H49N5O4S/c1-4-29(38)34-26(20-31-35-25-13-12-24(22(2)3)19-28(25)42-31)32(40)36-27(23-9-6-5-7-10-23)21-33-30(39)11-8-14-37-15-17-41-18-16-37/h12-13,19,22-23,26-27H,4-11,14-18,20-21H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)
InChIKeyAXCVJHVHEHDIJB-UHFFFAOYSA-N
MW599.84 g/mol
LogP4.15
Rot. Bonds14

About N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide

N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide (PubChem CID 146462072) has the molecular formula C32H49N5O4S and a molecular weight of 599.84 g/mol. Its IUPAC name is N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide.

Molecular Properties

Compound NameN-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide
PubChem CID146462072
Molecular FormulaC32H49N5O4S
Molecular Weight599.84 g/mol
Exact Mass599.35
IUPAC NameN-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide
SMILESCCC(=O)NC(Cc1nc2ccc(C(C)C)cc2s1)C(=O)NC(CNC(=O)CCCN1CCOCC1)C1CCCCC1
InChIInChI=1S/C32H49N5O4S/c1-4-29(38)34-26(20-31-35-25-13-12-24(22(2)3)19-28(25)42-31)32(40)36-27(23-9-6-5-7-10-23)21-33-30(39)11-8-14-37-15-17-41-18-16-37/h12-13,19,22-23,26-27H,4-11,14-18,20-21H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)
InChIKeyAXCVJHVHEHDIJB-UHFFFAOYSA-N
XLogP4.15
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.84
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide?
The IUPAC name of N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide (CID 146462072) is N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide.
What is the SMILES notation for N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide?
The canonical SMILES for N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide is CCC(=O)NC(Cc1nc2ccc(C(C)C)cc2s1)C(=O)NC(CNC(=O)CCCN1CCOCC1)C1CCCCC1.
What is the InChIKey of N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide?
The InChIKey is AXCVJHVHEHDIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O4S/c1-4-29(38)34-26(20-31-35-25-13-12-24(22(2)3)19-28(25)42-31)32(40)36-27(23-9-6-5-7-10-23)21-33-30(39)11-8-14-37-15-17-41-18-16-37/h12-13,19,22-23,26-27H,4-11,14-18,20-21H2,1-3H3,(H,33,39)(H,34,38)(H,36,40).
What are the key properties of N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide?
N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide has a molecular weight of 599.84 g/mol, XLogP of 4.15, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide is sourced from PubChem (CID 146462072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).