tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate

C25H27N5O3S — CID 121240811

IUPACtert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
SMILESCn1cc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc21
InChIInChI=1S/C25H27N5O3S/c1-25(2,3)33-24(32)28-19(13-16-14-30(4)21-11-6-5-9-17(16)21)22(31)29-23-27-20(15-34-23)18-10-7-8-12-26-18/h5-12,14-15,19H,13H2,1-4H3,(H,28,32)(H,27,29,31)
InChIKeyGENRCWFUXDKELA-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.77
Rot. Bonds6

About tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate

tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate (PubChem CID 121240811) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
PubChem CID121240811
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Nametert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
SMILESCn1cc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc21
InChIInChI=1S/C25H27N5O3S/c1-25(2,3)33-24(32)28-19(13-16-14-30(4)21-11-6-5-9-17(16)21)22(31)29-23-27-20(15-34-23)18-10-7-8-12-26-18/h5-12,14-15,19H,13H2,1-4H3,(H,28,32)(H,27,29,31)
InChIKeyGENRCWFUXDKELA-UHFFFAOYSA-N
XLogP4.77
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-oxo-3-phenyl-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 108766685
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
CID 108766684
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
tert-butyl N-[1-[(6-methoxy-3-pyridinyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
CID 135637963
tert-butyl N-[1-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate
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tert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126418139
tert-butyl N-[1-oxo-3-(1-propan-2-ylindol-3-yl)-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate
CID 121240350
(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126483043
tert-butyl N-[(2R)-3-(1-methylindol-3-yl)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxopropan-2-yl]carbamate
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tert-butyl N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]carbamate
CID 54277213
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate (CID 121240811) is tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate is Cn1cc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc21.
What is the InChIKey of tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?
The InChIKey is GENRCWFUXDKELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-25(2,3)33-24(32)28-19(13-16-14-30(4)21-11-6-5-9-17(16)21)22(31)29-23-27-20(15-34-23)18-10-7-8-12-26-18/h5-12,14-15,19H,13H2,1-4H3,(H,28,32)(H,27,29,31).
What are the key properties of tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?
tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate has a molecular weight of 477.59 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 121240811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).