2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate

C29H32ClN5O4S — CID 45109051

IUPAC2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
SMILESO=C(/C=C/c1ccco1)NNC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C29H32ClN5O4S/c30-22-8-10-27-25(21-22)35(24-6-1-2-7-26(24)40-27)13-4-12-33-14-16-34(17-15-33)18-20-39-29(37)32-31-28(36)11-9-23-5-3-19-38-23/h1-3,5-11,19,21H,4,12-18,20H2,(H,31,36)(H,32,37)/b11-9+
InChIKeyFYZBHKFBTYVTIS-PKNBQFBNSA-N
MW582.13 g/mol
LogP5.01
Rot. Bonds9

About 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate

2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate (PubChem CID 45109051) has the molecular formula C29H32ClN5O4S and a molecular weight of 582.13 g/mol. Its IUPAC name is 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate.

Molecular Properties

Compound Name2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
PubChem CID45109051
Molecular FormulaC29H32ClN5O4S
Molecular Weight582.13 g/mol
Exact Mass581.19
IUPAC Name2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
SMILESO=C(/C=C/c1ccco1)NNC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C29H32ClN5O4S/c30-22-8-10-27-25(21-22)35(24-6-1-2-7-26(24)40-27)13-4-12-33-14-16-34(17-15-33)18-20-39-29(37)32-31-28(36)11-9-23-5-3-19-38-23/h1-3,5-11,19,21H,4,12-18,20H2,(H,31,36)(H,32,37)/b11-9+
InChIKeyFYZBHKFBTYVTIS-PKNBQFBNSA-N
XLogP5.01
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.13
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate?
The IUPAC name of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate (CID 45109051) is 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate.
What is the SMILES notation for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate?
The canonical SMILES for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate is O=C(/C=C/c1ccco1)NNC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate?
The InChIKey is FYZBHKFBTYVTIS-PKNBQFBNSA-N. The full InChI is InChI=1S/C29H32ClN5O4S/c30-22-8-10-27-25(21-22)35(24-6-1-2-7-26(24)40-27)13-4-12-33-14-16-34(17-15-33)18-20-39-29(37)32-31-28(36)11-9-23-5-3-19-38-23/h1-3,5-11,19,21H,4,12-18,20H2,(H,31,36)(H,32,37)/b11-9+.
What are the key properties of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate?
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate has a molecular weight of 582.13 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate is sourced from PubChem (CID 45109051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).