[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone

C21H19N5OS — CID 11618020

IUPAC[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone
SMILESO=C(c1nc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cs1)N1CCNCC1
InChIInChI=1S/C21H19N5OS/c27-21(26-8-6-22-7-9-26)20-25-18(13-28-20)17-12-24-19-16(17)10-15(11-23-19)14-4-2-1-3-5-14/h1-5,10-13,22H,6-9H2,(H,23,24)
InChIKeyVKBIGRYPZIXKNA-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.40
Rot. Bonds3

About [4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone

[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone (PubChem CID 11618020) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is [4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone
PubChem CID11618020
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone
SMILESO=C(c1nc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cs1)N1CCNCC1
InChIInChI=1S/C21H19N5OS/c27-21(26-8-6-22-7-9-26)20-25-18(13-28-20)17-12-24-19-16(17)10-15(11-23-19)14-4-2-1-3-5-14/h1-5,10-13,22H,6-9H2,(H,23,24)
InChIKeyVKBIGRYPZIXKNA-UHFFFAOYSA-N
XLogP3.40
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]acetamide
CID 20823986
2-({12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)acetamide
CID 20823995
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-ethyl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 89725785
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(6-methylpyridin-3-yl)ethanone
CID 117740323
6-pyridin-2-yl-N-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 141243820
N-Methyl-2-{[5-phenyl-2-(pyridin-2-YL)thieno[2,3-D]pyrimidin-4-YL]amino}acetamide
CID 17404784
2-[(2-{3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}ethyl)amino]acetamide
CID 23657350
N-({3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}methyl)acetamide
CID 25093444
2-[({3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}methyl)amino]acetamide
CID 25093447
N-(2-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}ethyl)acetamide
CID 25093449
N-methyl-2-[(2-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}ethyl)amino]acetamide
CID 25093452
6-pyridin-2-yl-N-thiophen-2-ylimidazo[1,2-a]pyridine-2-carboxamide
CID 155551480

Frequently Asked Questions

What is the IUPAC name of [4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone (CID 11618020) is [4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone is O=C(c1nc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cs1)N1CCNCC1.
What is the InChIKey of [4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone?
The InChIKey is VKBIGRYPZIXKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c27-21(26-8-6-22-7-9-26)20-25-18(13-28-20)17-12-24-19-16(17)10-15(11-23-19)14-4-2-1-3-5-14/h1-5,10-13,22H,6-9H2,(H,23,24).
What are the key properties of [4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone?
[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone has a molecular weight of 389.48 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 11618020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).