N-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide

C22H21N5OS — CID 143499361

IUPACN-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide
SMILESNCC(Cc1ccccc1)/N=C(\NC=O)c1ccc(-c2ccnc3[nH]ccc23)s1
InChIInChI=1S/C22H21N5OS/c23-13-16(12-15-4-2-1-3-5-15)27-22(26-14-28)20-7-6-19(29-20)17-8-10-24-21-18(17)9-11-25-21/h1-11,14,16H,12-13,23H2,(H,24,25)(H,26,27,28)
InChIKeyOHVOOHHQBSOOAH-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.35
Rot. Bonds7

About N-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide

N-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide (PubChem CID 143499361) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide.

Molecular Properties

Compound NameN-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide
PubChem CID143499361
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC NameN-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide
SMILESNCC(Cc1ccccc1)/N=C(\NC=O)c1ccc(-c2ccnc3[nH]ccc23)s1
InChIInChI=1S/C22H21N5OS/c23-13-16(12-15-4-2-1-3-5-15)27-22(26-14-28)20-7-6-19(29-20)17-8-10-24-21-18(17)9-11-25-21/h1-11,14,16H,12-13,23H2,(H,24,25)(H,26,27,28)
InChIKeyOHVOOHHQBSOOAH-UHFFFAOYSA-N
XLogP3.35
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide?
The IUPAC name of N-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide (CID 143499361) is N-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide.
What is the SMILES notation for N-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide?
The canonical SMILES for N-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide is NCC(Cc1ccccc1)/N=C(\NC=O)c1ccc(-c2ccnc3[nH]ccc23)s1.
What is the InChIKey of N-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide?
The InChIKey is OHVOOHHQBSOOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c23-13-16(12-15-4-2-1-3-5-15)27-22(26-14-28)20-7-6-19(29-20)17-8-10-24-21-18(17)9-11-25-21/h1-11,14,16H,12-13,23H2,(H,24,25)(H,26,27,28).
What are the key properties of N-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide?
N-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide has a molecular weight of 403.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(1-amino-3-phenylpropan-2-yl)-C-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]carbonimidoyl]formamide is sourced from PubChem (CID 143499361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).