N-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide

C23H36N4O3S — CID 66785513

IUPACN-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide
SMILESO=C(NN=C1SC[C@H]2CCCN12)C(=O)C(NC(=O)C1CCCCCC1)C1CCCCC1
InChIInChI=1S/C23H36N4O3S/c28-20(22(30)25-26-23-27-14-8-13-18(27)15-31-23)19(16-9-6-3-7-10-16)24-21(29)17-11-4-1-2-5-12-17/h16-19H,1-15H2,(H,24,29)(H,25,30)/t18-,19?/m1/s1
InChIKeyHRKLENSYBHAHFQ-MRTLOADZSA-N
MW448.63 g/mol
LogP3.19
Rot. Bonds6

About N-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide

N-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide (PubChem CID 66785513) has the molecular formula C23H36N4O3S and a molecular weight of 448.63 g/mol. Its IUPAC name is N-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide
PubChem CID66785513
Molecular FormulaC23H36N4O3S
Molecular Weight448.63 g/mol
Exact Mass448.25
IUPAC NameN-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide
SMILESO=C(NN=C1SC[C@H]2CCCN12)C(=O)C(NC(=O)C1CCCCCC1)C1CCCCC1
InChIInChI=1S/C23H36N4O3S/c28-20(22(30)25-26-23-27-14-8-13-18(27)15-31-23)19(16-9-6-3-7-10-16)24-21(29)17-11-4-1-2-5-12-17/h16-19H,1-15H2,(H,24,29)(H,25,30)/t18-,19?/m1/s1
InChIKeyHRKLENSYBHAHFQ-MRTLOADZSA-N
XLogP3.19
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze N-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide with MolForge

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Related Compounds

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
N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane
CID 172945656
N-[1-cyclopentyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide
CID 66785538
N-[(1S)-1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide
CID 87150452
N-[1-cyclopropyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride
CID 87150022
N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide
CID 87150073
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]cyclohexanecarboxamide
CID 66785046
N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide
CID 66785217
N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 66784380
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-[(4R)-4-ethyl-3-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 87150001

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide?
The IUPAC name of N-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide (CID 66785513) is N-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide.
What is the SMILES notation for N-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide?
The canonical SMILES for N-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide is O=C(NN=C1SC[C@H]2CCCN12)C(=O)C(NC(=O)C1CCCCCC1)C1CCCCC1.
What is the InChIKey of N-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide?
The InChIKey is HRKLENSYBHAHFQ-MRTLOADZSA-N. The full InChI is InChI=1S/C23H36N4O3S/c28-20(22(30)25-26-23-27-14-8-13-18(27)15-31-23)19(16-9-6-3-7-10-16)24-21(29)17-11-4-1-2-5-12-17/h16-19H,1-15H2,(H,24,29)(H,25,30)/t18-,19?/m1/s1.
What are the key properties of N-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide?
N-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide has a molecular weight of 448.63 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide is sourced from PubChem (CID 66785513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).