4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide

C27H29N9O5S — CID 143573527

IUPAC4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide
SMILES[H]/N=C(\N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4csc(C5OCCO5)n4)ncc(OC)c23)CC1)N(NN)c1ccccc1
InChIInChI=1S/C27H29N9O5S/c1-39-19-14-31-21(18-15-42-24(32-18)26-40-11-12-41-26)22-20(19)17(13-30-22)23(37)25(38)34-7-9-35(10-8-34)27(28)36(33-29)16-5-3-2-4-6-16/h2-6,13-15,26,28,30,33H,7-12,29H2,1H3/b28-27+
InChIKeyFNRWFELYJLQSGF-BYYHNAKLSA-N
MW591.65 g/mol
LogP1.89
Rot. Bonds7

About 4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide

4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide (PubChem CID 143573527) has the molecular formula C27H29N9O5S and a molecular weight of 591.65 g/mol. Its IUPAC name is 4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide
PubChem CID143573527
Molecular FormulaC27H29N9O5S
Molecular Weight591.65 g/mol
Exact Mass591.20
IUPAC Name4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide
SMILES[H]/N=C(\N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4csc(C5OCCO5)n4)ncc(OC)c23)CC1)N(NN)c1ccccc1
InChIInChI=1S/C27H29N9O5S/c1-39-19-14-31-21(18-15-42-24(32-18)26-40-11-12-41-26)22-20(19)17(13-30-22)23(37)25(38)34-7-9-35(10-8-34)27(28)36(33-29)16-5-3-2-4-6-16/h2-6,13-15,26,28,30,33H,7-12,29H2,1H3/b28-27+
InChIKeyFNRWFELYJLQSGF-BYYHNAKLSA-N
XLogP1.89
TPSA175.02 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide?
The IUPAC name of 4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide (CID 143573527) is 4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide is [H]/N=C(\N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4csc(C5OCCO5)n4)ncc(OC)c23)CC1)N(NN)c1ccccc1.
What is the InChIKey of 4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide?
The InChIKey is FNRWFELYJLQSGF-BYYHNAKLSA-N. The full InChI is InChI=1S/C27H29N9O5S/c1-39-19-14-31-21(18-15-42-24(32-18)26-40-11-12-41-26)22-20(19)17(13-30-22)23(37)25(38)34-7-9-35(10-8-34)27(28)36(33-29)16-5-3-2-4-6-16/h2-6,13-15,26,28,30,33H,7-12,29H2,1H3/b28-27+.
What are the key properties of 4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide?
4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide has a molecular weight of 591.65 g/mol, XLogP of 1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-hydrazinyl-N-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 143573527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).