benzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate

C26H35N5O5S2 — CID 25217513

IUPACbenzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
SMILESCN(C)CCOc1ccc(-c2nc([C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)cc1
InChIInChI=1S/C26H35N5O5S2/c1-31(2)16-17-35-22-13-11-21(12-14-22)25-29-24(19-37-25)23(10-6-7-15-28-38(27,33)34)30-26(32)36-18-20-8-4-3-5-9-20/h3-5,8-9,11-14,19,23,28H,6-7,10,15-18H2,1-2H3,(H,30,32)(H2,27,33,34)/t23-/m0/s1
InChIKeyWSHXYMCKBJYERL-QHCPKHFHSA-N
MW561.73 g/mol
LogP3.68
Rot. Bonds15

About benzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate

benzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate (PubChem CID 25217513) has the molecular formula C26H35N5O5S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
PubChem CID25217513
Molecular FormulaC26H35N5O5S2
Molecular Weight561.73 g/mol
Exact Mass561.21
IUPAC Namebenzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
SMILESCN(C)CCOc1ccc(-c2nc([C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)cc1
InChIInChI=1S/C26H35N5O5S2/c1-31(2)16-17-35-22-13-11-21(12-14-22)25-29-24(19-37-25)23(10-6-7-15-28-38(27,33)34)30-26(32)36-18-20-8-4-3-5-9-20/h3-5,8-9,11-14,19,23,28H,6-7,10,15-18H2,1-2H3,(H,30,32)(H2,27,33,34)/t23-/m0/s1
InChIKeyWSHXYMCKBJYERL-QHCPKHFHSA-N
XLogP3.68
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate (CID 25217513) is benzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate is CN(C)CCOc1ccc(-c2nc([C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)cc1.
What is the InChIKey of benzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
The InChIKey is WSHXYMCKBJYERL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35N5O5S2/c1-31(2)16-17-35-22-13-11-21(12-14-22)25-29-24(19-37-25)23(10-6-7-15-28-38(27,33)34)30-26(32)36-18-20-8-4-3-5-9-20/h3-5,8-9,11-14,19,23,28H,6-7,10,15-18H2,1-2H3,(H,30,32)(H2,27,33,34)/t23-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
benzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate has a molecular weight of 561.73 g/mol, XLogP of 3.68, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate is sourced from PubChem (CID 25217513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).