3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide

C17H26N6O4S2 — CID 55978145

IUPAC3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCS(=O)(=O)Nc1nnc(NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C17H26N6O4S2/c1-29(26,27)23-16-22-21-15(28-16)19-13(24)2-3-18-14(25)20-17-7-10-4-11(8-17)6-12(5-10)9-17/h10-12H,2-9H2,1H3,(H,22,23)(H2,18,20,25)(H,19,21,24)
InChIKeyKEXQHXFNBSIKRD-UHFFFAOYSA-N
MW442.57 g/mol
LogP1.51
Rot. Bonds7

About 3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide

3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 55978145) has the molecular formula C17H26N6O4S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID55978145
Molecular FormulaC17H26N6O4S2
Molecular Weight442.57 g/mol
Exact Mass442.15
IUPAC Name3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCS(=O)(=O)Nc1nnc(NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C17H26N6O4S2/c1-29(26,27)23-16-22-21-15(28-16)19-13(24)2-3-18-14(25)20-17-7-10-4-11(8-17)6-12(5-10)9-17/h10-12H,2-9H2,1H3,(H,22,23)(H2,18,20,25)(H,19,21,24)
InChIKeyKEXQHXFNBSIKRD-UHFFFAOYSA-N
XLogP1.51
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide
CID 119737749
3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 26958401
3-(1-adamantylcarbamoylamino)-N-(4-fluorophenyl)propanamide
CID 26915513
2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 55818493
3-(1-adamantylcarbamoylamino)-N-(2-amino-2-ethylbutyl)propanamide
CID 119643008
3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide
CID 26584433
3-(1-adamantylcarbamoylamino)-N-[(2S)-1-aminopropan-2-yl]propanamide
CID 120505636
3-(1-adamantylcarbamoylamino)-N-[2-(methoxymethyl)phenyl]propanamide
CID 55780167
3-(1-adamantylcarbamoylamino)-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009311
2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid
CID 119224010
1-(1-adamantyl)-3-[2-(dimethylamino)ethyl]urea
CID 3726783
N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]adamantane-1-carboxamide
CID 27991563

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide (CID 55978145) is 3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide is CS(=O)(=O)Nc1nnc(NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of 3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is KEXQHXFNBSIKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4S2/c1-29(26,27)23-16-22-21-15(28-16)19-13(24)2-3-18-14(25)20-17-7-10-4-11(8-17)6-12(5-10)9-17/h10-12H,2-9H2,1H3,(H,22,23)(H2,18,20,25)(H,19,21,24).
What are the key properties of 3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide?
3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 442.57 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 55978145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).