2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide

C22H22N6O2S — CID 86945465

IUPAC2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(N)=O)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C22H22N6O2S/c1-13(21-27-19(12-31-21)14-6-8-24-9-7-14)26-20(29)18(28-22(23)30)10-15-11-25-17-5-3-2-4-16(15)17/h2-9,11-13,18,25H,10H2,1H3,(H,26,29)(H3,23,28,30)
InChIKeyYXLGJGGNZKIWMN-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.14
Rot. Bonds7

About 2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide

2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide (PubChem CID 86945465) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide
PubChem CID86945465
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(N)=O)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C22H22N6O2S/c1-13(21-27-19(12-31-21)14-6-8-24-9-7-14)26-20(29)18(28-22(23)30)10-15-11-25-17-5-3-2-4-16(15)17/h2-9,11-13,18,25H,10H2,1H3,(H,26,29)(H3,23,28,30)
InChIKeyYXLGJGGNZKIWMN-UHFFFAOYSA-N
XLogP3.14
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-(1H-indol-3-yl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]propanamide
CID 86945540
(2S)-2-(carbamoylamino)-N-[(1R)-1-cyclopropylethyl]-3-(1H-indol-3-yl)propanamide
CID 33044135
2-(carbamoylamino)-N-(1-cyclopropylethyl)-3-(1H-indol-3-yl)propanamide
CID 71902105
ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 2008799
2-acetamido-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide
CID 78828074
2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
N-[1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46415886
N-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46432484
2-acetamido-N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 23276981
2-(1H-indol-3-yl)-N-(1-pyridin-4-ylethyl)acetamide
CID 17427007
2-acetamido-3-(1H-indol-3-yl)-N-[1-(2-methylphenyl)ethyl]propanamide
CID 51164456

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide?
The IUPAC name of 2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide (CID 86945465) is 2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide.
What is the SMILES notation for 2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide?
The canonical SMILES for 2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide is CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(N)=O)c1nc(-c2ccncc2)cs1.
What is the InChIKey of 2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide?
The InChIKey is YXLGJGGNZKIWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-13(21-27-19(12-31-21)14-6-8-24-9-7-14)26-20(29)18(28-22(23)30)10-15-11-25-17-5-3-2-4-16(15)17/h2-9,11-13,18,25H,10H2,1H3,(H,26,29)(H3,23,28,30).
What are the key properties of 2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide?
2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide has a molecular weight of 434.53 g/mol, XLogP of 3.14, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 86945465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).