[4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride

C16H27ClN4O3S2 — CID 119546352

IUPAC[4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc(S(=O)(=O)N3CCSCC3)c[nH]2)CC1.Cl
InChIInChI=1S/C16H26N4O3S2.ClH/c1-17-11-13-2-4-19(5-3-13)16(21)15-10-14(12-18-15)25(22,23)20-6-8-24-9-7-20;/h10,12-13,17-18H,2-9,11H2,1H3;1H
InChIKeyMNPPODGRFZZUSQ-UHFFFAOYSA-N
MW423.00 g/mol
LogP1.25
Rot. Bonds5

About [4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride

[4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride (PubChem CID 119546352) has the molecular formula C16H27ClN4O3S2 and a molecular weight of 423.00 g/mol. Its IUPAC name is [4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride
PubChem CID119546352
Molecular FormulaC16H27ClN4O3S2
Molecular Weight423.00 g/mol
Exact Mass422.12
IUPAC Name[4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc(S(=O)(=O)N3CCSCC3)c[nH]2)CC1.Cl
InChIInChI=1S/C16H26N4O3S2.ClH/c1-17-11-13-2-4-19(5-3-13)16(21)15-10-14(12-18-15)25(22,23)20-6-8-24-9-7-20;/h10,12-13,17-18H,2-9,11H2,1H3;1H
InChIKeyMNPPODGRFZZUSQ-UHFFFAOYSA-N
XLogP1.25
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.00
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 119503707
(4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250702
N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119629959
[2-(aminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119469232
N-(1-amino-2-cyclopropylpropan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119575429
cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 56799399
N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 47080839
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120945062
N-(1-amino-2-cyclopropylpropan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 119575430
N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120508302
N-[3-(aminomethyl)pentan-3-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119571549
(4-bromo-1H-pyrrol-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 95376910

Frequently Asked Questions

What is the IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride?
The IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride (CID 119546352) is [4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride is CNCC1CCN(C(=O)c2cc(S(=O)(=O)N3CCSCC3)c[nH]2)CC1.Cl.
What is the InChIKey of [4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride?
The InChIKey is MNPPODGRFZZUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S2.ClH/c1-17-11-13-2-4-19(5-3-13)16(21)15-10-14(12-18-15)25(22,23)20-6-8-24-9-7-20;/h10,12-13,17-18H,2-9,11H2,1H3;1H.
What are the key properties of [4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride?
[4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride has a molecular weight of 423.00 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119546352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).