N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide

C26H37N5O5S — CID 69454522

IUPACN-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide
SMILESCCC(NC(=O)C(CC1CCCCC1)/N=C(\NS(C)(=O)=O)N1CCCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C26H37N5O5S/c1-3-19(23(32)25-28-20-13-7-8-14-22(20)36-25)27-24(33)21(17-18-11-5-4-6-12-18)29-26(30-37(2,34)35)31-15-9-10-16-31/h7-8,13-14,18-19,21H,3-6,9-12,15-17H2,1-2H3,(H,27,33)(H,29,30)
InChIKeyMFMPAIPIPVXQOK-UHFFFAOYSA-N
MW531.68 g/mol
LogP3.25
Rot. Bonds9

About N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide

N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide (PubChem CID 69454522) has the molecular formula C26H37N5O5S and a molecular weight of 531.68 g/mol. Its IUPAC name is N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide
PubChem CID69454522
Molecular FormulaC26H37N5O5S
Molecular Weight531.68 g/mol
Exact Mass531.25
IUPAC NameN-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide
SMILESCCC(NC(=O)C(CC1CCCCC1)/N=C(\NS(C)(=O)=O)N1CCCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C26H37N5O5S/c1-3-19(23(32)25-28-20-13-7-8-14-22(20)36-25)27-24(33)21(17-18-11-5-4-6-12-18)29-26(30-37(2,34)35)31-15-9-10-16-31/h7-8,13-14,18-19,21H,3-6,9-12,15-17H2,1-2H3,(H,27,33)(H,29,30)
InChIKeyMFMPAIPIPVXQOK-UHFFFAOYSA-N
XLogP3.25
TPSA133.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide?
The IUPAC name of N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide (CID 69454522) is N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide.
What is the SMILES notation for N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide?
The canonical SMILES for N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide is CCC(NC(=O)C(CC1CCCCC1)/N=C(\NS(C)(=O)=O)N1CCCC1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide?
The InChIKey is MFMPAIPIPVXQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O5S/c1-3-19(23(32)25-28-20-13-7-8-14-22(20)36-25)27-24(33)21(17-18-11-5-4-6-12-18)29-26(30-37(2,34)35)31-15-9-10-16-31/h7-8,13-14,18-19,21H,3-6,9-12,15-17H2,1-2H3,(H,27,33)(H,29,30).
What are the key properties of N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide?
N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide has a molecular weight of 531.68 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide is sourced from PubChem (CID 69454522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).