N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride

C22H37ClN4O4S — CID 66785349

IUPACN-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride
SMILESCN1C(=NNC(=O)C(=O)C(NC(=O)C2CCCCCC2)C2CCOCC2)SCC1(C)C.Cl
InChIInChI=1S/C22H36N4O4S.ClH/c1-22(2)14-31-21(26(22)3)25-24-20(29)18(27)17(15-10-12-30-13-11-15)23-19(28)16-8-6-4-5-7-9-16;/h15-17H,4-14H2,1-3H3,(H,23,28)(H,24,29);1H
InChIKeyQZVLEEWMQJQAAP-UHFFFAOYSA-N
MW489.08 g/mol
LogP2.70
Rot. Bonds6

About N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride

N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride (PubChem CID 66785349) has the molecular formula C22H37ClN4O4S and a molecular weight of 489.08 g/mol. Its IUPAC name is N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride
PubChem CID66785349
Molecular FormulaC22H37ClN4O4S
Molecular Weight489.08 g/mol
Exact Mass488.22
IUPAC NameN-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride
SMILESCN1C(=NNC(=O)C(=O)C(NC(=O)C2CCCCCC2)C2CCOCC2)SCC1(C)C.Cl
InChIInChI=1S/C22H36N4O4S.ClH/c1-22(2)14-31-21(26(22)3)25-24-20(29)18(27)17(15-10-12-30-13-11-15)23-19(28)16-8-6-4-5-7-9-16;/h15-17H,4-14H2,1-3H3,(H,23,28)(H,24,29);1H
InChIKeyQZVLEEWMQJQAAP-UHFFFAOYSA-N
XLogP2.70
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.08
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide
CID 87150073
N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 66784380
N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,5,5-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide
CID 66783744
N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 66785046
N-[(1S)-3-[(2Z)-2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide
CID 11582982
N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide
CID 66785217
N-[(1S)-3-[(2Z)-2-[(4S)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclopentanecarboxamide
CID 11589632
N-[3-[(2Z)-2-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 87150251
N-[3-[(2Z)-2-[(4R)-4-ethyl-3-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 87150001
N-[3-[2-(3-tert-butyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride
CID 66785218
N-[5,5-dimethyl-1,2-dioxo-1-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]hexan-3-yl]cyclohexanecarboxamide;hydrochloride
CID 87150159
N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 66784883

Frequently Asked Questions

What is the IUPAC name of N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride?
The IUPAC name of N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride (CID 66785349) is N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride.
What is the SMILES notation for N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride?
The canonical SMILES for N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride is CN1C(=NNC(=O)C(=O)C(NC(=O)C2CCCCCC2)C2CCOCC2)SCC1(C)C.Cl.
What is the InChIKey of N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride?
The InChIKey is QZVLEEWMQJQAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4S.ClH/c1-22(2)14-31-21(26(22)3)25-24-20(29)18(27)17(15-10-12-30-13-11-15)23-19(28)16-8-6-4-5-7-9-16;/h15-17H,4-14H2,1-3H3,(H,23,28)(H,24,29);1H.
What are the key properties of N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride?
N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride has a molecular weight of 489.08 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride is sourced from PubChem (CID 66785349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).