benzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate

C23H30N4O3S — CID 99783567

IUPACbenzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate
SMILESO=C(N[C@@H]1CC[C@@H](C(=O)Nc2nc(CN3CCCCC3)cs2)C1)OCc1ccccc1
InChIInChI=1S/C23H30N4O3S/c28-21(26-22-24-20(16-31-22)14-27-11-5-2-6-12-27)18-9-10-19(13-18)25-23(29)30-15-17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19H,2,5-6,9-15H2,(H,25,29)(H,24,26,28)/t18-,19-/m1/s1
InChIKeyYJDYHHQKPXCARW-RTBURBONSA-N
MW442.59 g/mol
LogP4.16
Rot. Bonds7

About benzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate

benzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate (PubChem CID 99783567) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is benzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate
PubChem CID99783567
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Namebenzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate
SMILESO=C(N[C@@H]1CC[C@@H](C(=O)Nc2nc(CN3CCCCC3)cs2)C1)OCc1ccccc1
InChIInChI=1S/C23H30N4O3S/c28-21(26-22-24-20(16-31-22)14-27-11-5-2-6-12-27)18-9-10-19(13-18)25-23(29)30-15-17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19H,2,5-6,9-15H2,(H,25,29)(H,24,26,28)/t18-,19-/m1/s1
InChIKeyYJDYHHQKPXCARW-RTBURBONSA-N
XLogP4.16
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate?
The IUPAC name of benzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate (CID 99783567) is benzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate?
The canonical SMILES for benzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate is O=C(N[C@@H]1CC[C@@H](C(=O)Nc2nc(CN3CCCCC3)cs2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate?
The InChIKey is YJDYHHQKPXCARW-RTBURBONSA-N. The full InChI is InChI=1S/C23H30N4O3S/c28-21(26-22-24-20(16-31-22)14-27-11-5-2-6-12-27)18-9-10-19(13-18)25-23(29)30-15-17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19H,2,5-6,9-15H2,(H,25,29)(H,24,26,28)/t18-,19-/m1/s1.
What are the key properties of benzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate?
benzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate has a molecular weight of 442.59 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate is sourced from PubChem (CID 99783567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).