(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide

C30H35Cl2N5O3 — CID 44529329

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCc1noc(-c2ccccc2)c1NC(=O)NC1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H35Cl2N5O3/c1-21-28(29(40-36-21)23-8-4-2-5-9-23)35-30(39)34-24-14-18-37(19-15-24)17-7-3-6-16-33-27(38)13-11-22-10-12-25(31)26(32)20-22/h2,4-5,8-13,20,24H,3,6-7,14-19H2,1H3,(H,33,38)(H2,34,35,39)/b13-11+
InChIKeyOHELTGNTWXQUJV-ACCUITESSA-N
MW584.55 g/mol
LogP6.54
Rot. Bonds11

About (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44529329) has the molecular formula C30H35Cl2N5O3 and a molecular weight of 584.55 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44529329
Molecular FormulaC30H35Cl2N5O3
Molecular Weight584.55 g/mol
Exact Mass583.21
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCc1noc(-c2ccccc2)c1NC(=O)NC1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H35Cl2N5O3/c1-21-28(29(40-36-21)23-8-4-2-5-9-23)35-30(39)34-24-14-18-37(19-15-24)17-7-3-6-16-33-27(38)13-11-22-10-12-25(31)26(32)20-22/h2,4-5,8-13,20,24H,3,6-7,14-19H2,1H3,(H,33,38)(H2,34,35,39)/b13-11+
InChIKeyOHELTGNTWXQUJV-ACCUITESSA-N
XLogP6.54
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44529329) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is Cc1noc(-c2ccccc2)c1NC(=O)NC1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is OHELTGNTWXQUJV-ACCUITESSA-N. The full InChI is InChI=1S/C30H35Cl2N5O3/c1-21-28(29(40-36-21)23-8-4-2-5-9-23)35-30(39)34-24-14-18-37(19-15-24)17-7-3-6-16-33-27(38)13-11-22-10-12-25(31)26(32)20-22/h2,4-5,8-13,20,24H,3,6-7,14-19H2,1H3,(H,33,38)(H2,34,35,39)/b13-11+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 584.55 g/mol, XLogP of 6.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44529329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).