tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate

C23H28N4O3S — CID 58172923

IUPACtert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate
SMILESCn1nccc1-c1cc(C(=O)NC(CNC(=O)OC(C)(C)C)Cc2ccccc2)cs1
InChIInChI=1S/C23H28N4O3S/c1-23(2,3)30-22(29)24-14-18(12-16-8-6-5-7-9-16)26-21(28)17-13-20(31-15-17)19-10-11-25-27(19)4/h5-11,13,15,18H,12,14H2,1-4H3,(H,24,29)(H,26,28)
InChIKeyNPYJYTMEAYDUIR-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.01
Rot. Bonds7

About tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate

tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate (PubChem CID 58172923) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate
PubChem CID58172923
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Nametert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate
SMILESCn1nccc1-c1cc(C(=O)NC(CNC(=O)OC(C)(C)C)Cc2ccccc2)cs1
InChIInChI=1S/C23H28N4O3S/c1-23(2,3)30-22(29)24-14-18(12-16-8-6-5-7-9-16)26-21(28)17-13-20(31-15-17)19-10-11-25-27(19)4/h5-11,13,15,18H,12,14H2,1-4H3,(H,24,29)(H,26,28)
InChIKeyNPYJYTMEAYDUIR-UHFFFAOYSA-N
XLogP4.01
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate (CID 58172923) is tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate is Cn1nccc1-c1cc(C(=O)NC(CNC(=O)OC(C)(C)C)Cc2ccccc2)cs1.
What is the InChIKey of tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate?
The InChIKey is NPYJYTMEAYDUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-23(2,3)30-22(29)24-14-18(12-16-8-6-5-7-9-16)26-21(28)17-13-20(31-15-17)19-10-11-25-27(19)4/h5-11,13,15,18H,12,14H2,1-4H3,(H,24,29)(H,26,28).
What are the key properties of tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate?
tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate has a molecular weight of 440.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate is sourced from PubChem (CID 58172923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).