N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide

C26H33FN4O3S — CID 142367993

IUPACN-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCCC1
InChIInChI=1S/C26H33FN4O3S/c1-28-15-22(32)30-23(17-7-4-2-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(16-35-25)24(33)18-10-12-19(27)13-11-18/h10-13,16-17,21,23,28H,2-9,14-15H2,1H3,(H,30,32)/t21-,23-/m0/s1
InChIKeyGZIRQFJKTMBIEY-GMAHTHKFSA-N
MW500.64 g/mol
LogP3.85
Rot. Bonds8

About N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide

N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide (PubChem CID 142367993) has the molecular formula C26H33FN4O3S and a molecular weight of 500.64 g/mol. Its IUPAC name is N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide
PubChem CID142367993
Molecular FormulaC26H33FN4O3S
Molecular Weight500.64 g/mol
Exact Mass500.23
IUPAC NameN-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCCC1
InChIInChI=1S/C26H33FN4O3S/c1-28-15-22(32)30-23(17-7-4-2-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(16-35-25)24(33)18-10-12-19(27)13-11-18/h10-13,16-17,21,23,28H,2-9,14-15H2,1H3,(H,30,32)/t21-,23-/m0/s1
InChIKeyGZIRQFJKTMBIEY-GMAHTHKFSA-N
XLogP3.85
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide?
The IUPAC name of N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide (CID 142367993) is N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide is CNCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCCC1.
What is the InChIKey of N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide?
The InChIKey is GZIRQFJKTMBIEY-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H33FN4O3S/c1-28-15-22(32)30-23(17-7-4-2-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(16-35-25)24(33)18-10-12-19(27)13-11-18/h10-13,16-17,21,23,28H,2-9,14-15H2,1H3,(H,30,32)/t21-,23-/m0/s1.
What are the key properties of N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide?
N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide has a molecular weight of 500.64 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide is sourced from PubChem (CID 142367993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).