N-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide

C21H34N4O3S2 — CID 11576105

IUPACN-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC12C[C@H]3C[C@@H](C1)CC(NCC(=O)N1CSC[C@@H]1C#N)(C3)C2
InChIInChI=1S/C21H34N4O3S2/c1-2-3-4-30(27,28)24-14-20-6-16-5-17(7-20)9-21(8-16,13-20)23-11-19(26)25-15-29-12-18(25)10-22/h16-18,23-24H,2-9,11-15H2,1H3/t16-,17+,18-,20?,21?/m0/s1
InChIKeyBKFFGBDDGKMJCS-XGNNGGHXSA-N
MW454.66 g/mol
LogP2.06
Rot. Bonds9

About N-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide

N-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide (PubChem CID 11576105) has the molecular formula C21H34N4O3S2 and a molecular weight of 454.66 g/mol. Its IUPAC name is N-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide
PubChem CID11576105
Molecular FormulaC21H34N4O3S2
Molecular Weight454.66 g/mol
Exact Mass454.21
IUPAC NameN-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC12C[C@H]3C[C@@H](C1)CC(NCC(=O)N1CSC[C@@H]1C#N)(C3)C2
InChIInChI=1S/C21H34N4O3S2/c1-2-3-4-30(27,28)24-14-20-6-16-5-17(7-20)9-21(8-16,13-20)23-11-19(26)25-15-29-12-18(25)10-22/h16-18,23-24H,2-9,11-15H2,1H3/t16-,17+,18-,20?,21?/m0/s1
InChIKeyBKFFGBDDGKMJCS-XGNNGGHXSA-N
XLogP2.06
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide?
The IUPAC name of N-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide (CID 11576105) is N-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide.
What is the SMILES notation for N-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide?
The canonical SMILES for N-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCC12C[C@H]3C[C@@H](C1)CC(NCC(=O)N1CSC[C@@H]1C#N)(C3)C2.
What is the InChIKey of N-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide?
The InChIKey is BKFFGBDDGKMJCS-XGNNGGHXSA-N. The full InChI is InChI=1S/C21H34N4O3S2/c1-2-3-4-30(27,28)24-14-20-6-16-5-17(7-20)9-21(8-16,13-20)23-11-19(26)25-15-29-12-18(25)10-22/h16-18,23-24H,2-9,11-15H2,1H3/t16-,17+,18-,20?,21?/m0/s1.
What are the key properties of N-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide?
N-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide has a molecular weight of 454.66 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide is sourced from PubChem (CID 11576105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).