butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid

C27H35ClN4O5S — CID 90474500

IUPACbutyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid
SMILESCCCCN(CCN(CCN(CCCC)C(=O)O)C(=O)N1c2ccccc2Sc2ccc(Cl)cc21)C(=O)O
InChIInChI=1S/C27H35ClN4O5S/c1-3-5-13-30(26(34)35)17-15-29(16-18-31(27(36)37)14-6-4-2)25(33)32-21-9-7-8-10-23(21)38-24-12-11-20(28)19-22(24)32/h7-12,19H,3-6,13-18H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyHERUBUJJESXRHN-UHFFFAOYSA-N
MW563.12 g/mol
LogP6.92
Rot. Bonds12

About butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid

butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid (PubChem CID 90474500) has the molecular formula C27H35ClN4O5S and a molecular weight of 563.12 g/mol. Its IUPAC name is butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid.

Molecular Properties

Compound Namebutyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid
PubChem CID90474500
Molecular FormulaC27H35ClN4O5S
Molecular Weight563.12 g/mol
Exact Mass562.20
IUPAC Namebutyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid
SMILESCCCCN(CCN(CCN(CCCC)C(=O)O)C(=O)N1c2ccccc2Sc2ccc(Cl)cc21)C(=O)O
InChIInChI=1S/C27H35ClN4O5S/c1-3-5-13-30(26(34)35)17-15-29(16-18-31(27(36)37)14-6-4-2)25(33)32-21-9-7-8-10-23(21)38-24-12-11-20(28)19-22(24)32/h7-12,19H,3-6,13-18H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyHERUBUJJESXRHN-UHFFFAOYSA-N
XLogP6.92
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.12
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenothiazin-10-yl)-2-(dimethylamino)ethanone
CID 709851
N-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide
CID 3040858
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
[(2R)-1-(2-chlorophenothiazin-10-yl)-1-oxopropan-2-yl] acetate
CID 9119323
[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772493
1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride
CID 43834134
4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide
CID 102095506
1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24600584
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone
CID 1114043
2-azido-1-(2-chlorophenothiazin-10-yl)ethanone
CID 86728072
N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide
CID 14027132
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone;hydrochloride
CID 2861917

Frequently Asked Questions

What is the IUPAC name of butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid?
The IUPAC name of butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid (CID 90474500) is butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid.
What is the SMILES notation for butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid?
The canonical SMILES for butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid is CCCCN(CCN(CCN(CCCC)C(=O)O)C(=O)N1c2ccccc2Sc2ccc(Cl)cc21)C(=O)O.
What is the InChIKey of butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid?
The InChIKey is HERUBUJJESXRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O5S/c1-3-5-13-30(26(34)35)17-15-29(16-18-31(27(36)37)14-6-4-2)25(33)32-21-9-7-8-10-23(21)38-24-12-11-20(28)19-22(24)32/h7-12,19H,3-6,13-18H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid?
butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid has a molecular weight of 563.12 g/mol, XLogP of 6.92, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid is sourced from PubChem (CID 90474500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).