N-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide

C18H25N4OS3+ — CID 9320934

IUPACN-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nn(C[NH+]2CCc3sccc3[C@@H]2CC)c(=S)s1)C1CC1
InChIInChI=1S/C18H24N4OS3/c1-3-14-13-8-10-25-15(13)7-9-20(14)11-21-18(24)26-17(19-21)22(12-5-6-12)16(23)4-2/h8,10,12,14H,3-7,9,11H2,1-2H3/p+1/t14-/m0/s1
InChIKeyPERBVYLNBNIYQE-AWEZNQCLSA-O
MW409.63 g/mol
LogP3.19
Rot. Bonds6

About N-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide

N-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 9320934) has the molecular formula C18H25N4OS3+ and a molecular weight of 409.63 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID9320934
Molecular FormulaC18H25N4OS3+
Molecular Weight409.63 g/mol
Exact Mass409.12
IUPAC NameN-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nn(C[NH+]2CCc3sccc3[C@@H]2CC)c(=S)s1)C1CC1
InChIInChI=1S/C18H24N4OS3/c1-3-14-13-8-10-25-15(13)7-9-20(14)11-21-18(24)26-17(19-21)22(12-5-6-12)16(23)4-2/h8,10,12,14H,3-7,9,11H2,1-2H3/p+1/t14-/m0/s1
InChIKeyPERBVYLNBNIYQE-AWEZNQCLSA-O
XLogP3.19
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.63
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide (CID 9320934) is N-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)N(c1nn(C[NH+]2CCc3sccc3[C@@H]2CC)c(=S)s1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is PERBVYLNBNIYQE-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H24N4OS3/c1-3-14-13-8-10-25-15(13)7-9-20(14)11-21-18(24)26-17(19-21)22(12-5-6-12)16(23)4-2/h8,10,12,14H,3-7,9,11H2,1-2H3/p+1/t14-/m0/s1.
What are the key properties of N-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?
N-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 409.63 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 9320934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).