N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide

C22H28N4O3S — CID 33365211

IUPACN-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide
SMILESCC(C)(C)c1cc(NC(=O)CCc2c[nH]c3ccccc23)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C22H28N4O3S/c1-22(2,3)19-12-20(26(25-19)16-10-11-30(28,29)14-16)24-21(27)9-8-15-13-23-18-7-5-4-6-17(15)18/h4-7,12-13,16,23H,8-11,14H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyNXLPNVMVXSDDCL-INIZCTEOSA-N
MW428.56 g/mol
LogP3.59
Rot. Bonds5

About N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide

N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 33365211) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide
PubChem CID33365211
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide
SMILESCC(C)(C)c1cc(NC(=O)CCc2c[nH]c3ccccc23)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C22H28N4O3S/c1-22(2,3)19-12-20(26(25-19)16-10-11-30(28,29)14-16)24-21(27)9-8-15-13-23-18-7-5-4-6-17(15)18/h4-7,12-13,16,23H,8-11,14H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyNXLPNVMVXSDDCL-INIZCTEOSA-N
XLogP3.59
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-pyridin-4-ylacetamide
CID 97344962
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]pentanamide
CID 35785548
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide
CID 97028513
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(1H-indol-3-yl)propanamide
CID 56531767
N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide
CID 43042301
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 43043304
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide
CID 33365027
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide
CID 30282998
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide
CID 18158700
1-(1,1-dioxothiolan-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-5-methylpyrazole-4-carboxamide
CID 110383643
N-(2-cyclopentyl-5-methylpyrazol-3-yl)-2-(1H-indol-3-yl)acetamide
CID 39854243

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide (CID 33365211) is N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide is CC(C)(C)c1cc(NC(=O)CCc2c[nH]c3ccccc23)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is NXLPNVMVXSDDCL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-22(2,3)19-12-20(26(25-19)16-10-11-30(28,29)14-16)24-21(27)9-8-15-13-23-18-7-5-4-6-17(15)18/h4-7,12-13,16,23H,8-11,14H2,1-3H3,(H,24,27)/t16-/m0/s1.
What are the key properties of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide?
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 428.56 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 33365211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).